#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012300.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_2012300 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1338 _journal_page_last 1340 _publ_section_title ; 3,6-Bis(dimethylamino)-10-propylacridinium iodide ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Puliti, Raffaella' 'Mattia, Carlo Andrea' _chemical_formula_moiety 'C20 H26 N3 + , I -' _chemical_formula_sum 'C20 H26 I N3' _chemical_formula_iupac 'C20 H26 N3 + , I -' _chemical_formula_weight 435.35 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' _cell_length_a 11.002(6) _cell_length_b 17.208(3) _cell_length_c 11.157(7) _cell_angle_alpha 90 _cell_angle_beta 114.86(2) _cell_angle_gamma 90 _cell_volume 1916.5(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.5088 _diffrn_ambient_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol I -.21919(3) .05160(2) -.24322(3) .06081(9) Uani . . . I C1 .3873(4) .1536(3) .6337(4) .0561(16) Uani . . . C C2 .4626(4) .1907(3) .7477(4) .0561(14) Uani . . . C C3 .4553(4) .2728(3) .7562(4) .0490(12) Uani . . . C C4 .3699(4) .3146(3) .6442(4) .0469(13) Uani . . . C C5 .0571(4) .3215(2) .1824(4) .0461(13) Uani . . . C C6 -.0184(4) .2833(3) .0629(4) .0452(12) Uani . . . C C7 -.0160(4) .2006(3) .0595(4) .0498(14) Uani . . . C C8 .0607(4) .1603(3) .1685(4) .0489(14) Uani . . . C C9 .2202(4) .1562(3) .4024(4) .0502(15) Uani . . . C N10 .2058(3) .3165(2) .4158(3) .0424(10) Uani . . . N C11 .2917(3) .2762(2) .5272(4) .0432(13) Uani . . . C C12 .1392(4) .1973(2) .2910(4) .0452(12) Uani . . . C C13 .2983(4) .1941(2) .5195(4) .0467(13) Uani . . . C C14 .1336(3) .2800(2) .2960(4) .0427(12) Uani . . . C N15 .5306(3) .3101(2) .8708(3) .0542(12) Uani . . . N N16 -.0918(4) .3245(2) -.0476(3) .0558(13) Uani . . . N C17 .6112(4) .2672(3) .9919(4) .0620(16) Uani . . . C C18 .5306(5) .3943(3) .8792(5) .0652(17) Uani . . . C C19 -.0888(6) .4087(3) -.0472(5) .074(2) Uani . . . C C20 -.1690(4) .2878(3) -.1767(4) .0574(14) Uani . . . C C21 .1916(4) .4026(3) .4260(4) .0516(15) Uani . . . C C22 .2935(5) .4477(3) .3930(5) .0650(17) Uani . . . C C23 .2887(7) .5333(3) .4171(6) .088(2) Uani . . . C H1 .39458 .09582 .62950 .0561 Uiso calc . . H H2 .52355 .16021 .82631 .0561 Uiso calc . . H H4 .36529 .37252 .64858 .0469 Uiso calc . . H H5 .05586 .37956 .18583 .0461 Uiso calc . . H H7 -.07142 .17236 -.02420 .0498 Uiso calc . . H H8 .06268 .10237 .16335 .0489 Uiso calc . . H H9 .22273 .09821 .39869 .0502 Uiso calc . . H H17A .68193 .23518 .97749 .0620 Uiso calc . . H H17B .55068 .23113 1.01504 .0620 Uiso calc . . H H17C .65709 .30550 1.06735 .0620 Uiso calc . . H H18A .56565 .41734 .81556 .0652 Uiso calc . . H H18B .43532 .41347 .85455 .0652 Uiso calc . . H H18C .59071 .41120 .97325 .0652 Uiso calc . . H H19A -.15638 .42906 -.13617 .0735 Uiso calc . . H H19B .00486 .42727 -.03100 .0735 Uiso calc . . H H19C -.11284 .42910 .02600 .0735 Uiso calc . . H H20A -.10773 .27792 -.22289 .0575 Uiso calc . . H H20B -.24536 .32362 -.23352 .0575 Uiso calc . . H H20C -.20745 .23625 -.16325 .0575 Uiso calc . . H H21A .20580 .41587 .52007 .0516 Uiso calc . . H H21B .09742 .41876 .36172 .0516 Uiso calc . . H H22A .27299 .43905 .29597 .0650 Uiso calc . . H H22B .38721 .42747 .45068 .0650 Uiso calc . . H H23A .35782 .56130 .39406 .0883 Uiso calc . . H H23B .19546 .55409 .35937 .0883 Uiso calc . . H H23C .30968 .54251 .51408 .0883 Uiso calc . . 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 I .05897(14) .04630(13) .05540(14) -.00190(13) .00275(12) .00087(13) C1 .053(2) .050(2) .057(2) .0118(18) .0152(16) .0076(19) C2 .0474(19) .063(3) .050(2) .0093(19) .0132(16) .010(2) C3 .0333(15) .064(2) .0461(18) .0070(17) .0127(13) .0053(18) C4 .0342(16) .054(2) .0441(18) .0045(16) .0081(13) .0009(17) C5 .0407(17) .046(2) .0442(18) -.0032(16) .0108(13) -.0048(16) C6 .0349(15) .054(2) .0425(17) -.0039(16) .0116(12) -.0067(16) C7 .0381(16) .054(2) .0513(19) -.0057(17) .0129(14) -.0130(18) C8 .0412(16) .049(2) .0528(19) -.0028(16) .0163(14) -.0085(17) C9 .0432(17) .046(2) .059(2) .0012(16) .0191(14) -.0003(18) N10 .0317(12) .0452(16) .0422(14) .0012(13) .0077(11) -.0031(13) C11 .0321(14) .052(2) .0430(17) .0048(15) .0130(12) .0036(16) C12 .0338(15) .047(2) .0525(18) -.0018(15) .0156(13) -.0062(17) C13 .0362(16) .050(2) .0495(18) .0020(16) .0134(13) .0005(17) C14 .0288(14) .049(2) .0465(17) -.0007(14) .0118(12) -.0055(16) N15 .0388(15) .067(2) .0407(16) .0066(16) .0009(13) .0031(16) N16 .0575(18) .0545(19) .0412(16) -.0065(17) .0068(14) -.0060(15) C17 .047(2) .083(3) .042(2) .008(2) .0036(17) .009(2) C18 .054(2) .068(3) .053(2) .003(2) .002(2) -.006(2) C19 .087(3) .058(3) .050(2) -.001(3) .004(2) -.002(2) C20 .049(2) .069(3) .0383(19) -.006(2) .0036(16) -.006(2) C21 .0457(19) .052(2) .0458(19) .0018(18) .0084(15) -.0059(18) C22 .066(2) .061(3) .062(2) -.002(2) .0211(18) -.002(2) C23 .121(4) .061(3) .079(3) -.012(3) .039(3) .001(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.351(6) yes C1 C13 . 1.421(5) yes C1 H1 . 1.000 no C2 C3 . 1.421(7) yes C2 H2 . 1.000 no C3 C4 . 1.406(5) yes C3 N15 . 1.358(5) no C4 C11 . 1.391(5) yes C4 H4 . 1.000 no C5 C6 . 1.403(5) yes C5 C14 . 1.389(5) yes C5 H5 . 1.000 no C6 C7 . 1.425(6) yes C6 N16 . 1.356(5) no C7 C8 . 1.345(5) yes C7 H7 . 1.000 no C8 C12 . 1.423(5) yes C8 H8 . 1.000 no C9 C12 . 1.382(5) yes C9 C13 . 1.388(5) yes C9 H9 . 1.000 no N10 C11 . 1.391(4) yes N10 C14 . 1.386(5) yes N10 C21 . 1.498(6) no C11 C13 . 1.419(6) yes C12 C14 . 1.427(6) yes N15 C17 . 1.466(5) no N15 C18 . 1.452(7) no N16 C19 . 1.449(6) no N16 C20 . 1.472(5) no C17 H17A . 1.020 no C17 H17B . 1.020 no C17 H17C . 1.020 no C18 H18A . 1.020 no C18 H18B . 1.020 no C18 H18C . 1.020 no C19 H19A . 1.020 no C19 H19B . 1.020 no C19 H19C . 1.020 no C20 H20A . 1.020 no C20 H20B . 1.020 no C20 H20C . 1.020 no C21 C22 . 1.530(8) no C21 H21A . 1.020 no C21 H21B . 1.020 no C22 C23 . 1.501(8) no C22 H22A . 1.020 no C22 H22B . 1.020 no C23 H23A . 1.020 no C23 H23B . 1.020 no C23 H23C . 1.020 no _cod_database_code 2012300