#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002077.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_2002077 loop_ _publ_author_name 'Jansen, M.' 'Mokros, I.' _publ_section_title ; Structure of hexakis(2-fluorophenylamino)disiloxane ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 119 _journal_page_last 120 _journal_paper_doi 10.1107/S0108270192004360 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C36 H30 F6 N6 O Si2' _chemical_formula_weight 732.83 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.57(2) _cell_angle_beta 112.01(2) _cell_angle_gamma 92.170(10) _cell_formula_units_Z 1 _cell_length_a 9.1600(10) _cell_length_b 9.921(2) _cell_length_c 10.372(4) _cell_volume 853.1(4) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.1703 _exptl_crystal_density_diffrn 1.426 _exptl_crystal_F_000 378.0 _cod_data_source_file bx0582.cif _cod_data_source_block bx0582_structure_1_of_1 _cod_original_cell_volume 853.1 _cod_original_formula_sum 'C36 H30 F6 N6 O1 Si2' _cod_database_code 2002077 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Si(1) .12300(10) .41720(10) .94880(10) .0390(10) O(1) .0000 .5000 1.0000 .0410(10) F(1) .4602(2) .7283(2) .9293(2) .0680(10) F(2) .3642(3) .1845(2) 1.2691(2) .0820(10) F(3) -.1243(3) .1423(2) .5315(2) .0810(10) N(1) .1955(3) .2993(3) 1.0501(3) .0440(10) H(1) .3200(3) .2892(3) 1.0775(3) .110(2) N(2) .0354(4) .3309(3) .7748(3) .0480(10) H(2) .0619(4) .2258(3) .7550(3) .155(2) N(3) .2795(3) .5284(3) .9659(3) .0450(10) H(3) .3121(3) .5154(3) .8750(3) .104(2) C(1) .1173(4) .2134(3) 1.1030(3) .039(2) C(2) .2035(4) .1569(4) 1.2173(4) .049(2) C(3) .1373(5) .0782(4) 1.2801(4) .060(2) H(4) .2105(5) .0368(4) 1.3690(4) .074(3) C(4) -.0263(5) .0525(4) 1.2272(4) .060(2) H(5) -.08242(5) -.0071(4) 1.2768(4) .0810(10) C(5) -.1171(5) .1031(4) 1.1114(4) .055(2) H(6) -.2447(5) .0815(4) 1.0691(4) .0820(10) C(6) -.0460(4) .1815(3) 1.04867(4) .0430(10) H(7) -.1187(4) .2184(3) .9562(4) .0680(10) C(7) -.0651(4) .3739(4) .6538(4) .0410(10) C(8) -.1494(4) .2769(4) .5296(4) .049(2) C(9) -.2552(5) .3084(4) .4088(4) .059(2) H(8) -.3179(5) .2283(4) .3153(4) .0990(10) C(10) -.2801(5) .4434(5) .4084(4) .065(2) H(9) -.3652(5) .4708(5) .3149(4) .0900(10) C(11) -.1963(5) .5444(4) .5277(4) .064(2) H(10) -.2141(5) .6513(4) .5268(4) .1060(10) C(12) -.0890(5) .5093(4) .6491(4) .051(2) H(11) -.0231(5) .5897(4) .7413(4) .0730(10) C(13) .3710(7) .6336(4) 1.0812(4) .0410(10) C(14) .4626(4) .7365(4) 1.0632(4) .051(2) C(15) .5533(5) .8455(5) 1.1692(5) .075(2) H(12) .6222(5) .9230(5) 1.1481(5) .0920(10) C(16) .5540(5) .8532(5) 1.3036(5) .084(2) H(13) .6235(5) .9379(5) 1.3897(5) .114(2) C(17) .4660(5) .7530(5) 1.3276(4) .067(2) H(14) .4670(5) .7592(5) 1.4330(4) .114(2) C(18) .3763(4) .6446(4) 1.2189(4) .051(2) H(15) .3088(4) .56653(4) 1.2408(4) .0650(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N(2) Si(1) N(3) 108.3(2) N(1) Si(1) N(3) 108.0(2) N(1) Si(1) N(2) 108.0(2) O(1) Si(1) N(3) 110.4(2) O(1) Si(1) N(2) 111.7(2) O(1) Si(1) N(1) 110.40(10) Si(1) N(1) C(1) 129.4(3) Si(1) N(1) H(1) 115.3(3) H(1) N(1) C(1) 115.3(3) Si(1) N(2) C(7) 130.7(3) Si(1) N(2) H(2) 114.6(3) H(2) N(2) C(7) 114.6(3) Si(1) N(3) C(13) 128.9(3) Si(1) N(3) H(3) 115.5(3) H(3) N(3) C(13) 115.5(3) N(1) C(1) C(6) 123.6(3) N(1) C(1) C(2) 120.1(4) C(2) C(1) C(6) 116.3(3) F(2) C(2) C(1) 116.8(4) C(1) C(2) C(3) 124.1(4) F(2) C(2) C(3) 119.1(4) C(2) C(3) C(4) 118.4(4) C(2) C(3) H(4) 120.8(5) H(4) C(3) C(4) 120.8(5) C(3) C(4) C(5) 119.9(4) C(3) C(4) H(5) 120.1(5) H(5) C(4) C(5) 120.1(5) C(4) C(5) C(6) 120.4(4) C(4) C(5) H(6) 119.8(5) H(6) C(5) C(6) 119.8(4) C(1) C(6) C(5) 120.9(4) C(5) C(6) H(7) 119.6(4) C(1) C(6) H(7) 119.5(4) N(2) C(7) C(12) 124.1(3) N(2) C(7) C(8) 119.8(3) C(8) C(7) C(12) 116.1(3) F(3) C(8) C(7) 116.9(3) C(7) C(8) C(9) 123.9(4) F(3) C(8) C(9) 119.2(3) C(8) C(9) C(10) 118.7(4) C(8) C(9) H(8) 120.6(5) H(8) C(9) C(10) 120.7(4) C(9) C(10) C(11) 119.7(4) C(9) C(10) H(9) 120.1(5) H(9) C(10) C(11) 120.1(5) C(10) C(11) C(12) 120.3(4) C(10) C(11) H(10) 119.9(5) H(10) C(11) C(12) 119.9(5) C(7) C(12) C(11) 121.2(4) C(11) C(12) H(11) 119.4(4) C(7) C(12) H(11) 119.4(4) N(3) C(13) C(18) 124.1(3) N(3) C(13) C(14) 120.4(3) C(14) C(13) C(18) 115.5(4) F(1) C(14) C(13) 116.9(3) C(13) C(14) C(15) 124.6(4) F(1) C(14) C(15) 118.5(4) C(14) C(15) C(16) 118.0(5) C(14) C(15) H(12) 121.0(5) H(12) C(15) C(16) 121.0(5) C(15) C(16) C(17) 119.8(5) C(15) C(16) H(13) 120.1(6) H(13) C(16) C(17) 120.1(5) C(16) C(17) C(18) 120.8(4) C(16) C(17) H(14) 119.6(5) H(14) C(17) C(18) 119.6(5) C(13) C(18) C(17) 121.3(4) C(17) C(18) H(15) 119.3(4) C(13) C(18) H(15) 119.4(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Si(1) O(1) 1.6080(10) Si(1) N(1) 1.703(3) Si(1) N(2) 1.711(3) Si(1) N(3) 1.709(3) F(1) C(14) 1.368(5) F(2) C(2) 1.361(4) F(3) C(8) 1.366(4) N(1) H(1) 1.080(4) N(1) C(1) 1.400(5) N(2) H(2) 1.080(4) N(2) C(7) 1.401(4) N(3) C(13) 1.395(4) C(1) C(2) 1.385(5) C(1) C(6) 1.387(5) C(2) C(3) 1.359(7) C(3) H(4) 1.080(5) C(3) C(4) 1.383(6) C(4) H(5) 1.080(7) C(4) C(5) 1.374(6) C(5) H(6) 1.080(5) C(5) C(6) 1.386(6) C(6) H(7) 1.080(5) C(7) C(8) 1.388(4) C(7) C(12) 1.376(5) C(8) C(9) 1.365(5) C(9) H(8) 1.080(5) C(9) C(10) 1.368(6) C(10) H(9) 1.080(6) C(10) C(11) 1.378(5) C(11) H(10) 1.080(6) C(11) C(12) 1.390(5) C(12) H(11) 1.080(5) C(13) C(14) 1.380(6) C(13) C(18) 1.394(6) C(14) C(15) 1.371(5) C(15) H(12) 1.080(8) C(15) C(16) 1.380(8) C(16) H(13) 1.080(6) C(16) C(17) 1.371(7) C(17) H(14) 1.080(7) C(17) C(18) 1.377(5) C(18) H(15) 1.080(6) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 85673653