#------------------------------------------------------------------------------ #$Date: 2025-08-20 13:05:43 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301829 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060385.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_4060385 loop_ _publ_author_name 'Britovsek, George J. P.' 'Ugolotti, Juri' 'White, Andrew J. P.' _publ_section_title ; From B(C6F5)3 to B(OC6F5)3: Synthesis of (C6F5)2BOC6F5 and C6F5B(OC6F5)2 and Their Relative Lewis Acidity ; _journal_coden_ASTM ORGND7 _journal_issue 7 _journal_name_full Organometallics _journal_page_first 1685 _journal_page_last 1691 _journal_paper_doi 10.1021/om049091p _journal_volume 24 _journal_year 2005 _chemical_formula_sum 'C18 B F15 O' _chemical_formula_weight 527.99 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.18(2) _cell_angle_beta 78.31(3) _cell_angle_gamma 89.39(2) _cell_formula_units_Z 2 _cell_length_a 6.6111(16) _cell_length_b 8.6330(19) _cell_length_c 15.917(4) _cell_measurement_temperature 173(2) _cell_volume 883.2(3) _diffrn_ambient_temperature 173(2) _exptl_crystal_density_diffrn 1.985 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius Updated bibliographic information. Antanas Vaitkus, 2019-10-02 ; _cod_database_code 4060385 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B B 0.5798(9) 0.0725(6) 0.1966(3) 0.0283(11) Uani 1 1 d . . . O O 0.7037(6) -0.0510(4) 0.2090(2) 0.0319(8) Uani 1 1 d . . . C1 C 0.6526(8) -0.1849(5) 0.2672(3) 0.0265(10) Uani 1 1 d . . . C2 C 0.7845(8) -0.2374(5) 0.3210(3) 0.0278(10) Uani 1 1 d . . . F2 F 0.9540(5) -0.1568(3) 0.3222(2) 0.0377(7) Uani 1 1 d . . . C3 C 0.7360(8) -0.3773(5) 0.3762(3) 0.0298(10) Uani 1 1 d . . . F3 F 0.8632(5) -0.4254(3) 0.4299(2) 0.0418(8) Uani 1 1 d . . . C4 C 0.5629(8) -0.4600(5) 0.3760(3) 0.0297(11) Uani 1 1 d . . . F4 F 0.5168(5) -0.5944(3) 0.4293(2) 0.0440(8) Uani 1 1 d . . . C5 C 0.4306(9) -0.4099(5) 0.3220(3) 0.0346(11) Uani 1 1 d . . . F5 F 0.2641(5) -0.4922(4) 0.3199(2) 0.0485(9) Uani 1 1 d . . . C6 C 0.4792(8) -0.2710(5) 0.2663(3) 0.0309(11) Uani 1 1 d . . . F6 F 0.3571(6) -0.2248(4) 0.2106(2) 0.0479(8) Uani 1 1 d . . . C7 C 0.3832(8) 0.1110(5) 0.2660(3) 0.0256(10) Uani 1 1 d . . . C8 C 0.3790(8) 0.0920(5) 0.3541(3) 0.0257(9) Uani 1 1 d . . . F8 F 0.5483(5) 0.0407(3) 0.38378(18) 0.0345(7) Uani 1 1 d . . . C9 C 0.2108(8) 0.1297(5) 0.4146(3) 0.0273(10) Uani 1 1 d . . . F9 F 0.2141(5) 0.1119(3) 0.49889(18) 0.0387(8) Uani 1 1 d . . . C10 C 0.0364(7) 0.1870(5) 0.3875(3) 0.0290(10) Uani 1 1 d . . . F10 F -0.1279(5) 0.2246(3) 0.4452(2) 0.0422(8) Uani 1 1 d . . . C11 C 0.0330(8) 0.2073(5) 0.2998(3) 0.0297(10) Uani 1 1 d . . . F11 F -0.1359(5) 0.2664(3) 0.2732(2) 0.0413(8) Uani 1 1 d . . . C12 C 0.2058(8) 0.1695(5) 0.2410(3) 0.0276(10) Uani 1 1 d . . . F12 F 0.1938(5) 0.1900(3) 0.15682(19) 0.0393(7) Uani 1 1 d . . . C13 C 0.6569(8) 0.1811(5) 0.1095(3) 0.0291(10) Uani 1 1 d . . . C14 C 0.6514(8) 0.3427(5) 0.1015(3) 0.0312(10) Uani 1 1 d . . . F14 F 0.5694(6) 0.4153(3) 0.17078(19) 0.0416(8) Uani 1 1 d . . . C15 C 0.7332(9) 0.4366(6) 0.0258(4) 0.0381(12) Uani 1 1 d . . . F15 F 0.7248(6) 0.5945(3) 0.0224(2) 0.0508(9) Uani 1 1 d . . . C16 C 0.8177(8) 0.3699(6) -0.0464(3) 0.0380(12) Uani 1 1 d . . . F16 F 0.8966(6) 0.4585(5) -0.1211(2) 0.0595(10) Uani 1 1 d . . . C17 C 0.8253(9) 0.2087(7) -0.0440(3) 0.0410(13) Uani 1 1 d . . . F17 F 0.9107(6) 0.1428(5) -0.1142(2) 0.0558(10) Uani 1 1 d . . . C18 C 0.7449(9) 0.1179(6) 0.0334(3) 0.0361(12) Uani 1 1 d . . . F18 F 0.7493(6) -0.0379(4) 0.0322(2) 0.0482(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B 0.035(3) 0.021(2) 0.030(3) -0.0058(19) -0.008(2) 0.001(2) O 0.041(2) 0.0197(15) 0.0306(17) 0.0006(13) 0.0009(15) 0.0065(14) C1 0.036(3) 0.0139(18) 0.026(2) -0.0040(16) 0.0029(19) 0.0057(17) C2 0.031(3) 0.0166(19) 0.033(2) -0.0033(17) 0.001(2) 0.0048(18) F2 0.0368(17) 0.0224(13) 0.0520(18) -0.0030(12) -0.0056(14) -0.0031(12) C3 0.036(3) 0.020(2) 0.032(2) -0.0015(18) -0.005(2) 0.0082(19) F3 0.051(2) 0.0256(14) 0.0484(18) 0.0055(12) -0.0153(15) 0.0078(13) C4 0.039(3) 0.0116(18) 0.035(2) -0.0021(17) 0.000(2) 0.0062(18) F4 0.053(2) 0.0170(12) 0.0549(19) 0.0047(12) 0.0011(15) -0.0012(12) C5 0.041(3) 0.021(2) 0.042(3) -0.0132(19) -0.002(2) -0.002(2) F5 0.047(2) 0.0309(15) 0.069(2) -0.0140(15) -0.0093(17) -0.0079(14) C6 0.040(3) 0.021(2) 0.031(2) -0.0069(18) -0.005(2) 0.013(2) F6 0.056(2) 0.0411(17) 0.0522(19) -0.0063(14) -0.0241(17) 0.0065(15) C7 0.037(3) 0.0115(17) 0.028(2) -0.0038(15) -0.0055(19) 0.0003(17) C8 0.033(3) 0.0129(18) 0.031(2) -0.0018(16) -0.0080(19) -0.0015(17) F8 0.0429(17) 0.0299(14) 0.0322(14) -0.0049(11) -0.0111(13) 0.0115(12) C9 0.038(3) 0.0129(18) 0.030(2) -0.0041(16) -0.002(2) -0.0024(17) F9 0.060(2) 0.0304(14) 0.0241(13) -0.0037(11) -0.0037(13) 0.0077(13) C10 0.029(3) 0.0139(18) 0.041(3) -0.0039(17) 0.001(2) 0.0024(17) F10 0.0439(19) 0.0310(14) 0.0466(18) -0.0089(13) 0.0050(14) 0.0126(13) C11 0.032(3) 0.0153(19) 0.043(3) -0.0011(18) -0.010(2) 0.0027(17) F11 0.0350(17) 0.0353(15) 0.0549(19) -0.0031(13) -0.0143(14) 0.0122(13) C12 0.040(3) 0.0153(19) 0.028(2) -0.0017(16) -0.007(2) 0.0003(18) F12 0.053(2) 0.0330(15) 0.0333(15) -0.0010(12) -0.0139(14) 0.0062(13) C13 0.033(3) 0.026(2) 0.029(2) -0.0063(18) -0.008(2) 0.0069(19) C14 0.032(3) 0.025(2) 0.037(3) -0.0058(19) -0.008(2) 0.0039(19) F14 0.062(2) 0.0218(13) 0.0380(16) -0.0062(11) -0.0024(15) 0.0069(13) C15 0.040(3) 0.025(2) 0.047(3) 0.005(2) -0.011(2) 0.003(2) F15 0.066(2) 0.0229(14) 0.062(2) 0.0084(14) -0.0175(18) -0.0026(14) C16 0.035(3) 0.045(3) 0.029(2) 0.012(2) -0.006(2) 0.004(2) F16 0.063(2) 0.068(2) 0.0369(18) 0.0224(17) -0.0023(17) -0.0038(19) C17 0.042(3) 0.059(3) 0.021(2) -0.005(2) -0.005(2) 0.014(3) F17 0.062(2) 0.079(3) 0.0276(16) -0.0126(16) -0.0088(15) 0.029(2) C18 0.049(3) 0.030(2) 0.031(2) -0.0076(19) -0.010(2) 0.017(2) F18 0.079(3) 0.0310(15) 0.0386(17) -0.0140(12) -0.0162(17) 0.0216(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B O 1.358(6) . ? B C13 1.573(7) . ? B C7 1.587(7) . ? O C1 1.392(5) . ? C1 C6 1.376(7) . ? C1 C2 1.379(7) . ? C2 F2 1.330(6) . ? C2 C3 1.405(6) . ? C3 F3 1.345(6) . ? C3 C4 1.356(7) . ? C4 F4 1.352(5) . ? C4 C5 1.378(8) . ? C5 F5 1.325(6) . ? C5 C6 1.403(7) . ? C6 F6 1.340(6) . ? C7 C12 1.385(7) . ? C7 C8 1.387(6) . ? C8 F8 1.351(6) . ? C8 C9 1.380(7) . ? C9 F9 1.336(6) . ? C9 C10 1.378(7) . ? C10 F10 1.337(5) . ? C10 C11 1.390(7) . ? C11 F11 1.348(6) . ? C11 C12 1.385(7) . ? C12 F12 1.349(5) . ? C13 C14 1.387(7) . ? C13 C18 1.404(7) . ? C14 F14 1.348(6) . ? C14 C15 1.384(7) . ? C15 F15 1.358(6) . ? C15 C16 1.362(8) . ? C16 F16 1.345(6) . ? C16 C17 1.388(8) . ? C17 F17 1.335(6) . ? C17 C18 1.388(8) . ? C18 F18 1.348(6) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21153182 2 PubChem 86043659