#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200908.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2200908 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o343 _journal_page_last o344 _publ_section_title ; Phenyl-end-capped tetramer of aniline ; loop_ _publ_author_name 'Evain, Michel' 'Quillard, Sophie' 'Corraze, Benoit' 'Wang, Wei' 'MacDiarmid, Alan G.' _chemical_formula_moiety 'C30 H26 N4' _chemical_formula_sum 'C30 H26 N4' _chemical_formula_iupac 'C30 H26 N4' _chemical_formula_weight 442.6 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.73280(10) _cell_length_b 8.8866(2) _cell_length_c 22.6889(6) _cell_angle_alpha 82.7481(8) _cell_angle_beta 84.5281(8) _cell_angle_gamma 88.4739(11) _cell_volume 1141.29(4) _cell_formula_units_Z 2 _cell_measurement_temperature 300 _exptl_crystal_density_diffrn 1.287 _diffrn_ambient_temperature 300 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_type_symbol C1a .8575(2) -.05123(13) .45970(5) .0425(4) Uani 1 C C2a 1.0660(2) .02432(14) .43946(5) .0473(4) Uani 1 C C3a 1.2046(2) .07449(13) .47942(6) .0444(4) Uani 1 C C4a .6585(2) -.03469(14) .36540(6) .0443(4) Uani 1 C C5a .5622(2) -.11795(13) .32598(6) .0476(4) Uani 1 C C6a .4962(2) -.05035(14) .27199(6) .0487(5) Uani 1 C C7a .5239(2) .10463(14) .25507(6) .0472(5) Uani 1 C C8a .6186(2) .18794(14) .29448(6) .0501(5) Uani 1 C C9a .6856(2) .12031(14) .34852(6) .0485(5) Uani 1 C C10a .3280(2) .11916(15) .16068(6) .0514(5) Uani 1 C C11a .1199(2) .04433(15) .18143(6) .0549(5) Uani 1 C C12a -.0155(2) -.01047(17) .14219(7) .0659(6) Uani 1 C C13a .0505(3) .0085(2) .08241(8) .0947(8) Uani 1 C C14a .2535(3) .0866(2) .06142(8) .1070(9) Uani 1 C C15a .3911(2) .1403(2) .10008(7) .0780(7) Uani 1 C C1b .6536(2) .43865(13) .54202(6) .0434(4) Uani 1 C C2b .4494(2) .51663(15) .55949(6) .0495(4) Uani 1 C C3b .3008(2) .57691(14) .51807(6) .0471(4) Uani 1 C C4b .8519(2) .41984(14) .63659(6) .0452(4) Uani 1 C C5b .9378(2) .31650(13) .68059(6) .0474(5) Uani 1 C C6b .9953(2) .35959(14) .73336(6) .0513(5) Uani 1 C C7b .9680(2) .50965(15) .74472(6) .0485(5) Uani 1 C C8b .8822(2) .61356(13) .70062(6) .0499(5) Uani 1 C C9b .8243(2) .57029(14) .64771(6) .0501(5) Uani 1 C C10b 1.1668(2) .49323(16) .83912(6) .0542(5) Uani 1 C C11b 1.3669(2) .41183(16) .82209(6) .0594(5) Uani 1 C C12b 1.5147(2) .35163(18) .86367(8) .0735(7) Uani 1 C C13b 1.4705(3) .3737(2) .92225(9) .0982(9) Uani 1 C C14b 1.2760(4) .4578(3) .93902(8) .1103(10) Uani 1 C C15b 1.1244(2) .5173(2) .89815(8) .0817(7) Uani 1 C N1a .7205(2) -.11023(12) .42012(5) .0527(4) Uani 1 N N2a .4637(2) .17924(13) .19979(5) .0601(5) Uani 1 N N1b .8041(2) .36994(13) .58306(5) .0532(4) Uani 1 N N2b 1.0150(2) .55940(14) .79859(5) .0617(5) Uani 1 N Hc2a 1.1161 .0424 .3966 .0473 Uiso 1 H Hc3a 1.3499 .1267 .4641 .0444 Uiso 1 H Hc5a .5405 -.2275 .3363 .0476 Uiso 1 H Hc6a .4290 -.1131 .2454 .0487 Uiso 1 H Hc8a .6397 .2966 .2835 .0501 Uiso 1 H Hc9a .7524 .1823 .3752 .0485 Uiso 1 H Hc11a .0675 .0301 .2240 .0549 Uiso 1 H Hc12a -.1603 -.0647 .1568 .0659 Uiso 1 H Hc13a -.0463 -.0339 .0551 .0947 Uiso 1 H Hc14a .3016 .1036 .0184 .1070 Uiso 1 H Hc15a .5342 .1948 .0843 .0780 Uiso 1 H Hc2b .4097 .5285 .6015 .0495 Uiso 1 H Hc3b .1593 .6317 .5316 .0471 Uiso 1 H Hc5b .9586 .2099 .6744 .0474 Uiso 1 H Hc6b 1.0570 .2823 .7629 .0513 Uiso 1 H Hc8b .8630 .7204 .7068 .0499 Uiso 1 H Hc9b .7626 .6470 .6179 .0501 Uiso 1 H Hc11b 1.4043 .3960 .7801 .0594 Uiso 1 H Hc12b 1.6538 .2915 .8513 .0735 Uiso 1 H Hc13b 1.5768 .3289 .9514 .0982 Uiso 1 H Hc14b 1.2453 .4770 .9806 .1103 Uiso 1 H Hc15b .9867 .5766 .9111 .0817 Uiso 1 H Hn1a .636(2) -.1750(14) .4353(5) .0527 Uiso 1 H Hn2a .554(2) .2391(15) .1847(6) .0601 Uiso 1 H Hn1b .892(2) .2982(14) .5719(5) .0532 Uiso 1 H Hn2b .921(2) .6220(15) .8108(6) .0617 Uiso 1 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol C1a .0390(7) .0403(7) .0496(9) .0010(5) -.0068(6) -.0092(6) C C2a .0419(7) .0539(8) .0453(8) .0006(6) -.0011(6) -.0059(6) C C3a .0365(6) .0477(7) .0484(9) -.0034(5) -.0018(6) -.0043(6) C C4a .0342(6) .0494(7) .0507(9) -.0015(5) -.0048(6) -.0106(6) C C5a .0430(7) .0441(7) .0577(9) -.0036(6) -.0086(6) -.0099(6) C C6a .0438(7) .0511(8) .0547(9) -.0041(6) -.0095(6) -.0157(6) C C7a .0393(7) .0525(8) .0506(9) -.0020(6) -.0057(6) -.0081(6) C C8a .0441(7) .0440(7) .0635(10) -.0039(6) -.0082(7) -.0080(6) C C9a .0412(7) .0488(8) .0592(9) -.0027(6) -.0101(6) -.0168(6) C C10a .0475(8) .0552(8) .0513(9) .0047(6) -.0101(7) -.0026(6) C C11a .0530(8) .0613(9) .0500(9) .0026(7) -.0066(7) -.0042(7) C C12a .0547(9) .0795(11) .0643(12) -.0028(7) -.0185(8) -.0021(8) C C13a .0793(12) .1451(18) .0644(13) -.0195(12) -.0267(10) -.0124(11) C C14a .0884(13) .187(2) .0450(11) -.0179(14) -.0122(10) -.0041(12) C C15a .0612(9) .1177(14) .0519(11) -.0111(9) -.0061(8) .0042(9) C C1b .0393(7) .0422(7) .0490(9) -.0020(5) -.0049(6) -.0053(6) C C2b .0460(7) .0579(8) .0446(8) .0003(6) -.0007(6) -.0092(6) C C3b .0396(7) .0496(7) .0522(9) .0025(6) -.0004(6) -.0104(6) C C4b .0373(7) .0486(8) .0494(9) .0004(5) -.0047(6) -.0044(6) C C5b .0443(7) .0425(7) .0559(9) .0027(5) -.0089(6) -.0050(6) C C6b .0513(8) .0459(8) .0557(9) .0033(6) -.0114(6) .0013(6) C C7b .0427(7) .0519(8) .0513(9) -.0015(6) -.0032(6) -.0085(6) C C8b .0461(7) .0415(7) .0624(10) .0033(6) -.0080(7) -.0054(6) C C9b .0473(7) .0445(8) .0576(9) .0023(6) -.0105(7) .0005(6) C C10b .0552(9) .0582(9) .0495(10) -.0136(7) -.0052(7) -.0056(7) C C11b .0568(9) .0666(9) .0558(10) -.0044(7) -.0067(7) -.0095(7) C C12b .0594(9) .0862(12) .0759(13) -.0050(8) -.0169(9) -.0049(9) C C13b .0765(13) .1479(19) .0702(15) -.0062(12) -.0270(11) .0029(12) C C14b .0934(15) .190(2) .0514(12) -.0022(15) -.0118(11) -.0245(13) C C15b .0652(10) .1272(15) .0554(11) -.0031(10) -.0036(9) -.0234(10) C N1a .0547(7) .0521(7) .0528(8) -.0143(5) -.0093(6) -.0060(5) N N2a .0641(8) .0584(8) .0571(9) -.0165(6) -.0082(6) .0002(6) N N1b .0541(7) .0531(7) .0534(8) .0151(5) -.0104(6) -.0102(5) N N2b .0682(8) .0622(8) .0565(9) .0128(6) -.0091(7) -.0157(6) N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1a C2a . . 1.3968(17) no C1a C3a . 2_756 1.3841(19) no C1a N1a . . 1.4050(19) no C2a C3a . . 1.382(2) no C2a Hc2a . . .9800 no C3a Hc3a . . .9771 no C4a C5a . . 1.391(2) no C4a C9a . . 1.3910(18) no C4a N1a . . 1.4068(17) no C5a C6a . . 1.3767(19) no C5a Hc5a . . .9808 no C6a C7a . . 1.3914(18) no C6a Hc6a . . .9808 no C7a C8a . . 1.387(2) no C7a N2a . . 1.4113(18) no C8a C9a . . 1.380(2) no C8a Hc8a . . .9744 no C9a Hc9a . . .9788 no C10a C11a . . 1.3940(19) no C10a C15a . . 1.378(2) no C10a N2a . . 1.397(2) no C11a C12a . . 1.376(2) no C11a Hc11a . . .9790 no C12a C13a . . 1.363(2) no C12a Hc12a . . .9808 no C13a C14a . . 1.384(2) no C13a Hc13a . . .984 no C14a C15a . . 1.370(2) no C14a Hc14a . . .9810 no C15a Hc15a . . .9785 no C1b C2b . . 1.3952(18) no C1b C3b . 2_666 1.387(2) no C1b N1b . . 1.4018(18) no C2b C3b . . 1.3774(19) no C2b Hc2b . . .9787 no C3b Hc3b . . .9794 no C4b C5b . . 1.3861(18) no C4b C9b . . 1.3937(18) no C4b N1b . . 1.3974(19) no C5b C6b . . 1.373(2) no C5b Hc5b . . .9772 no C6b C7b . . 1.3918(19) no C6b Hc6b . . .9808 no C7b C8b . . 1.3902(19) no C7b N2b . . 1.403(2) no C8b C9b . . 1.378(2) no C8b Hc8b . . .9795 no C9b Hc9b . . .9807 no C10b C11b . . 1.389(2) no C10b C15b . . 1.380(2) no C10b N2b . . 1.392(2) no C11b C12b . . 1.377(2) no C11b Hc11b . . .9811 no C12b C13b . . 1.367(2) no C12b Hc12b . . .9856 no C13b C14b . . 1.376(3) no C13b Hc13b . . .984 no C14b C15b . . 1.379(2) no C14b Hc14b . . .980 no C15b Hc15b . . .9798 no N1a Hn1a . . .786(12) no N2a Hn2a . . .776(13) no N1b Hn1b . . .852(13) no N2b Hn2b . . .818(14) no _cod_database_code 2200908