#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100850.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100850 loop_ _publ_author_name 'Bethell, D.' 'Brown, M. P.' 'Harding, M. M.' 'Herbert, C. A.' 'Khodaei, M. M.' 'Rios, M. I.' 'Woolstencroft, K.' _publ_section_title ; Structures of three diaryl-substituted triphenylphosphazines ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 683 _journal_page_last 687 _journal_paper_doi 10.1107/S0108768192001393 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C33 H27 N2 P' _chemical_formula_weight 482.57 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.645(5) _cell_length_b 9.190(10) _cell_length_c 12.568(2) _cell_volume 2615(3) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.124 _exptl_crystal_density_diffrn 1.23 _exptl_crystal_F_000 1016 _cod_data_source_file li0116.cif _cod_data_source_block li0116b _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 ; _cod_original_formula_sum 'C33 H27 N2 P1' _cod_database_code 2100850 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P1 .12510(10) .39380(10) .18880(10) .0504(6) N1 .17840(10) .2882(4) .1544(3) .061(2) N2 .2278(2) .3310(5) .2132(3) .066(2) C1 .2788(2) .2739(6) .1826(4) .069(3) C2 .2862(2) .1800(6) .0867(5) .074(4) C3 .3115(3) .0430(8) .0957(8) .118(6) C4 .3312(4) -.0037(10) .2036(9) .172(8) C5 .3858(4) .0746(14) .2410(7) .173(9) C6 .3807(3) .2412(14) .2634(6) .132(7) C7 .3300(2) .3266(10) .2451(5) .090(5) C8 .3308(3) .4715(11) .2768(4) .100(5) C9 .3784(4) .5356(11) .3266(5) .140(7) C10 .4268(5) .448(2) .3407(10) .219(17) C11 .4274(7) .308(3) .3118(11) .218(19) C12 .2682(2) .2279(6) -.0126(6) .079(4) C13 .2760(2) .1441(8) -.1029(6) .101(5) C14 .3013(3) .0098(9) -.0952(9) .129(7) C15 .3187(3) -.0443(7) .0004(9) .119(6) C101 .1109(2) .6976(6) .2091(4) .075(3) C102 .1225(3) .8400(6) .1758(5) .084(4) C103 .1610(2) .8655(7) .0949(5) .087(4) C104 .1881(3) .7533(7) .0415(5) .083(4) C105 .1765(2) .6125(6) .0731(4) .069(3) C106 .1382(2) .5822(4) .1565(3) .051(3) C201 .0544(2) .3140(6) .3612(4) .070(3) C202 .0424(3) .2990(7) .4686(5) .084(4) C203 .0795(3) .3627(7) .5429(4) .080(4) C204 .1287(3) .4372(6) .5091(4) .077(4) C205 .1416(2) .4501(5) .4022(4) .069(3) C206 .1038(2) .3881(5) .3269(4) .053(2) C301 .0104(2) .4157(6) .1141(4) .070(3) C302 -.0378(2) .3684(9) .0547(5) .086(4) C303 -.0344(3) .2480(9) -.0069(5) .095(5) C304 .0178(3) .1707(7) -.0111(6) .102(5) C305 .0657(2) .2141(6) .0474(4) .078(3) C306 .0625(2) .3357(5) .1120(4) .053(3) H4A .2959(4) .0177(10) .2593(9) ? H4B .3403(4) -.1190(10) .2017(9) ? H5A .4000(4) .0230(14) .3138(7) ? H5B .4192(4) .0603(14) .1805(7) ? H8 .2921(3) .5372(11) .2618(4) ? H9 .3774(4) .6476(11) .3526(5) ? H10 .4659(5) .495(2) .3764(10) ? H11 .4667(7) .245(3) .3274(11) ? H12 .2475(2) .3332(6) -.0197(6) ? H13 .2622(2) .1849(8) -.1795(6) ? H14 .3075(3) -.0546(9) -.1662(9) ? H15 .3378(3) -.1518(7) .0055(9) ? H101 .0812(2) .6773(6) .2747(4) ? H102 .1007(3) .9301(6) .2146(5) ? H103 .1706(2) .9764(7) .0722(5) ? H104 .2178(3) .7750(7) -.0238(5) ? H105 .1977(2) .5235(6) .0319(4) ? H201 .0246(2) .2670(6) .3035(4) ? H202 .0043(3) .2379(7) .4944(5) ? H203 .0698(3) .3539(7) .6268(4) ? H204 .1577(3) .4862(6) .5671(4) ? H205 .1807(2) .5078(5) .3769(4) ? H301 .0074(2) .5137(6) .1613(4) ? H302 -.0787(2) .4287(9) .0580(5) ? H303 -.0721(3) .2126(9) -.0526(5) ? H304 .0209(3) .0752(7) -.0608(6) ? H305 .1063(2) .1528(6) .0429(4) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P1 N1 1.607(4) P1 C106 1.803(4) P1 C206 1.803(5) P1 C306 1.796(5) N1 N2 1.398(5) N2 C1 1.324(7) C1 C2 1.492(8) C1 C7 1.483(9) C2 C3 1.388(10) C2 C12 1.385(8) C3 C4 1.490(13) C3 C15 1.450(12) C4 H4A 1.080(14) C4 H4B 1.080(14) C4 C5 1.505(15) C5 H5A 1.080(15) C5 H5B 1.080(15) C5 C6 1.561(14) C6 C7 1.409(12) C6 C11 1.37(2) C7 C8 1.390(11) C8 H8 1.080(11) C8 C9 1.379(11) C9 H9 1.080(12) C9 C10 1.370(17) C10 H10 1.08(2) C10 C11 1.34(2) C11 H11 1.08(3) C12 H12 1.080(8) C12 C13 1.383(9) C13 H13 1.0800(10) C13 C14 1.364(11) C14 H14 1.080(13) C14 C15 1.359(13) C15 H15 1.080(12) C101 H101 1.080(7) C101 C102 1.398(8) C101 C106 1.394(7) C102 H102 1.080(8) C102 C103 1.361(9) C103 H103 1.080(9) C103 C104 1.375(9) C104 H104 1.080(8) C104 C105 1.379(8) C105 H105 1.080(7) C105 C106 1.389(7) C201 H201 1.080(7) C201 C202 1.383(8) C201 C206 1.378(7) C202 H202 1.080(9) C202 C203 1.386(9) C203 H203 1.080(8) C203 C204 1.375(8) C204 H204 1.080(8) C204 C205 1.380(8) C205 H205 1.080(7) C205 C206 1.398(7) C301 H301 1.080(7) C301 C302 1.393(8) C301 C306 1.391(7) C302 H302 1.080(9) C302 C303 1.3530(10) C303 H303 1.080(11) C303 C304 1.379(10) C304 H304 1.0800(10) C304 C305 1.369(9) C305 H305 1.080(8) C305 C306 1.383(7) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063136