#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006960.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_2006960 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 132 _journal_page_last 134 _publ_section_title ; 3-Methoxy-2,4,6-triphenylpyridine at 173 K ; loop_ _publ_author_name 'Bolte, Michael' _chemical_formula_sum 'C24 H19 N O' _chemical_formula_weight 337.40 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 9.89820(10) _cell_length_b 20.4966(2) _cell_length_c 9.73220(10) _cell_angle_alpha 90 _cell_angle_beta 112.4720(10) _cell_angle_gamma 90 _cell_volume 1824.53(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.228 _diffrn_ambient_temperature 173 _refine_ls_R_factor_obs .0321 _refine_ls_wR_factor_obs .0841 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .56594(13) .56727(6) .45165(14) .0255(3) Uani d . 1 . N C2 .49161(15) .51216(7) .39311(15) .0242(3) Uani d . 1 . C C3 .54917(16) .45020(7) .44733(16) .0240(3) Uani d . 1 . C O31 .46806(11) .39456(5) .39061(12) .0284(2) Uani d . 1 . O C31 .3894(2) .37358(9) .4797(2) .0467(5) Uani d . 1 . C H31A .3333 .3342 .4360 .070 Uiso calc R 1 . H H31B .3225 .4082 .4831 .070 Uiso calc R 1 . H H31C .4586 .3640 .5808 .070 Uiso calc R 1 . H C4 .68704(15) .44500(7) .56222(15) .0247(3) Uani d . 1 . C C5 .76065(17) .50281(7) .62140(17) .0248(3) Uani d . 1 . C H5 .8540 .5013 .7004 .030 Uiso calc R 1 . H C6 .69744(15) .56284(7) .56475(15) .0242(3) Uani d . 1 . C C21 .34425(16) .52138(7) .27228(16) .0256(3) Uani d . 1 . C C22 .28443(18) .47768(8) .15396(18) .0319(3) Uani d . 1 . C H22 .3388 .4404 .1474 .038 Uiso calc R 1 . H C23 .14559(19) .48846(9) .04563(18) .0356(4) Uani d . 1 . C H23 .1059 .4584 -.0340 .043 Uiso calc R 1 . H C24 .06482(17) .54272(8) .05308(18) .0340(4) Uani d . 1 . C H24 -.0304 .5495 -.0203 .041 Uiso calc R 1 . H C25 .12393(17) .58697(8) .16821(19) .0329(3) Uani d . 1 . C H25 .0696 .6245 .1731 .039 Uiso calc R 1 . H C26 .26240(16) .57670(7) .27650(17) .0280(3) Uani d . 1 . C H26 .3022 .6075 .3545 .034 Uiso calc R 1 . H C41 .75441(15) .38030(7) .61970(16) .0249(3) Uani d . 1 . C C42 .75962(16) .33139(7) .52183(17) .0288(3) Uani d . 1 . C H42 .7159 .3385 .4176 .035 Uiso calc R 1 . H C43 .82857(18) .27226(8) .57648(19) .0348(4) Uani d . 1 . C H43 .8319 .2393 .5093 .042 Uiso calc R 1 . H C44 .8925(2) .26130(8) .7286(2) .0398(4) Uani d . 1 . C H44 .9399 .2210 .7655 .048 Uiso calc R 1 . H C45 .8869(2) .30921(8) .82614(19) .0393(4) Uani d . 1 . C H45 .9299 .3016 .9303 .047 Uiso calc R 1 . H C46 .81851(18) .36877(8) .77251(18) .0324(3) Uani d . 1 . C H46 .8156 .4016 .8403 .039 Uiso calc R 1 . H C61 .77290(16) .62585(7) .62514(15) .0262(3) Uani d . 1 . C C62 .69050(18) .68298(7) .60510(18) .0330(4) Uani d . 1 . C H62 .5874 .6812 .5538 .040 Uiso calc R 1 . H C63 .7575(2) .74228(8) .6592(2) .0412(4) Uani d . 1 . C H63 .7000 .7807 .6443 .049 Uiso calc R 1 . H C64 .9074(2) .74572(8) .73463(18) .0423(4) Uani d . 1 . C H64 .9530 .7863 .7722 .051 Uiso calc R 1 . H C65 .9905(2) .68956(8) .75496(19) .0418(4) Uani d . 1 . C H65 1.0935 .6917 .8066 .050 Uiso calc R 1 . H C66 .92398(18) .62983(7) .70018(19) .0330(3) Uani d . 1 . C H66 .9821 .5916 .7141 .040 Uiso calc R 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 N1 .0270(7) .0221(6) .0266(6) .0012(5) .0095(5) .0016(5) C2 .0254(8) .0221(7) .0261(8) .0008(5) .0109(6) .0009(6) C3 .0261(7) .0212(6) .0255(7) -.0010(6) .0107(6) -.0008(6) O31 .0293(5) .0211(5) .0327(6) -.0039(4) .0095(4) -.0030(4) C31 .0496(11) .0368(10) .0648(12) -.0165(8) .0342(10) -.0111(9) C4 .0294(8) .0217(7) .0254(7) .0030(5) .0133(6) .0013(5) C5 .0240(7) .0234(7) .0242(7) .0017(5) .0060(6) .0001(5) C6 .0265(7) .0220(7) .0240(7) .0019(5) .0097(6) -.0001(5) C21 .0264(7) .0242(7) .0271(7) .0005(6) .0111(6) .0054(6) C22 .0319(8) .0316(8) .0297(8) .0022(6) .0089(6) -.0008(6) C23 .0339(8) .0414(9) .0279(9) -.0037(7) .0079(7) -.0011(6) C24 .0239(7) .0438(9) .0306(8) .0003(7) .0063(6) .0097(7) C25 .0289(8) .0299(7) .0413(9) .0031(6) .0152(7) .0081(6) C26 .0283(7) .0225(7) .0325(7) -.0011(6) .0109(6) .0031(6) C41 .0241(7) .0203(7) .0307(8) .0011(5) .0108(6) .0033(6) C42 .0300(8) .0253(7) .0294(8) .0018(6) .0094(6) .0004(6) C43 .0387(9) .0262(8) .0415(9) .0058(6) .0176(7) -.0014(6) C44 .0490(10) .0270(8) .0466(10) .0139(7) .0220(8) .0125(7) C45 .0502(10) .0363(9) .0324(8) .0128(7) .0170(8) .0134(7) C46 .0407(9) .0288(8) .0302(8) .0059(6) .0163(7) .0020(6) C61 .0340(8) .0220(7) .0213(7) -.0002(6) .0091(6) .0020(5) C62 .0378(9) .0250(7) .0329(8) .0023(6) .0098(7) -.0014(6) C63 .0581(11) .0229(8) .0392(9) .0036(7) .0147(8) -.0011(7) C64 .0631(12) .0265(8) .0282(8) -.0125(8) .0074(8) -.0040(6) C65 .0395(9) .0390(9) .0341(9) -.0113(7) -.0003(7) .0010(7) C66 .0338(8) .0267(7) .0322(8) -.0003(6) .0054(6) .0022(6) 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 N1 C6 . 1.3486(18) yes N1 C2 . 1.3497(18) yes C2 C3 . 1.4093(19) ? C2 C21 . 1.495(2) ? C3 O31 . 1.3823(17) yes C3 C4 . 1.3991(19) ? O31 C31 . 1.435(2) yes C4 C5 . 1.3950(19) ? C4 C41 . 1.4936(18) ? C5 C6 . 1.3947(19) ? C6 C61 . 1.4952(19) ? C21 C22 . 1.399(2) ? C21 C26 . 1.403(2) ? C22 C23 . 1.393(2) ? C23 C24 . 1.388(3) ? C24 C25 . 1.385(2) ? C25 C26 . 1.389(2) ? C41 C46 . 1.396(2) ? C41 C42 . 1.397(2) ? C42 C43 . 1.393(2) ? C43 C44 . 1.388(3) ? C44 C45 . 1.382(3) ? C45 C46 . 1.397(2) ? C61 C66 . 1.393(2) ? C61 C62 . 1.398(2) ? C62 C63 . 1.388(2) ? C63 C64 . 1.384(3) ? C64 C65 . 1.384(3) ? C65 C66 . 1.396(2) ?