#------------------------------------------------------------------------------ #$Date: 2025-08-20 13:05:43 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301829 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060386.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_4060386 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 O2' _chemical_formula_weight 543.99 _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 83.699(15) _cell_angle_beta 84.364(18) _cell_angle_gamma 79.853(11) _cell_formula_units_Z 2 _cell_length_a 6.0687(13) _cell_length_b 10.5527(19) _cell_length_c 14.722(3) _cell_measurement_temperature 203(2) _cell_volume 919.5(3) _diffrn_ambient_temperature 203(2) _exptl_crystal_density_diffrn 1.965 _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 4060386 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 0.4283(6) 0.5646(3) 0.7131(2) 0.0334(8) Uani 1 1 d . . . O1 O 0.4392(4) 0.55987(18) 0.80596(13) 0.0376(5) Uani 1 1 d . . . O2 O 0.3537(4) 0.68257(19) 0.66830(13) 0.0409(6) Uani 1 1 d . . . C1 C 0.4967(5) 0.4486(3) 0.86298(18) 0.0304(7) Uani 1 1 d . . . C2 C 0.3715(5) 0.3502(3) 0.87407(19) 0.0316(7) Uani 1 1 d . . . F2 F 0.1916(3) 0.35929(17) 0.82552(12) 0.0456(5) Uani 1 1 d . . . C3 C 0.4277(5) 0.2411(3) 0.9343(2) 0.0346(7) Uani 1 1 d . . . F3 F 0.3063(3) 0.14604(17) 0.94339(14) 0.0533(5) Uani 1 1 d . . . C4 C 0.6098(5) 0.2324(3) 0.9853(2) 0.0361(7) Uani 1 1 d . . . F4 F 0.6683(4) 0.12726(18) 1.04270(13) 0.0547(5) Uani 1 1 d . . . C5 C 0.7327(5) 0.3317(3) 0.97641(19) 0.0346(7) Uani 1 1 d . . . F5 F 0.9094(3) 0.3228(2) 1.02653(13) 0.0542(5) Uani 1 1 d . . . C6 C 0.6760(5) 0.4387(3) 0.91581(19) 0.0334(7) Uani 1 1 d . . . F6 F 0.7955(3) 0.53469(18) 0.90892(13) 0.0500(5) Uani 1 1 d . . . C7 C 0.2574(5) 0.7892(3) 0.71345(19) 0.0356(7) Uani 1 1 d . . . C8 C 0.0453(6) 0.7953(3) 0.7589(2) 0.0411(8) Uani 1 1 d . . . F8 F -0.0598(4) 0.6931(2) 0.76281(14) 0.0621(6) Uani 1 1 d . . . C9 C -0.0577(5) 0.9048(3) 0.7997(2) 0.0414(8) Uani 1 1 d . . . F9 F -0.2624(3) 0.9086(2) 0.84437(14) 0.0639(6) Uani 1 1 d . . . C10 C 0.0496(6) 1.0102(3) 0.7933(2) 0.0398(8) Uani 1 1 d . . . F10 F -0.0540(4) 1.11767(19) 0.83075(14) 0.0613(6) Uani 1 1 d . . . C11 C 0.2601(6) 1.0052(3) 0.7482(2) 0.0392(7) Uani 1 1 d . . . F11 F 0.3638(4) 1.10838(18) 0.74174(14) 0.0581(6) Uani 1 1 d . . . C12 C 0.3620(5) 0.8952(3) 0.7092(2) 0.0359(7) Uani 1 1 d . . . F12 F 0.5674(3) 0.89271(19) 0.66525(13) 0.0510(5) Uani 1 1 d . . . C13 C 0.4960(5) 0.4480(3) 0.65365(19) 0.0315(7) Uani 1 1 d . . . C14 C 0.3522(5) 0.4220(3) 0.5916(2) 0.0381(7) Uani 1 1 d . . . F14 F 0.1564(3) 0.5015(2) 0.58123(14) 0.0557(6) Uani 1 1 d . . . C15 C 0.4022(6) 0.3171(3) 0.5410(2) 0.0447(8) Uani 1 1 d . . . F15 F 0.2579(4) 0.2975(2) 0.48257(14) 0.0652(6) Uani 1 1 d . . . C16 C 0.6026(6) 0.2329(3) 0.5499(2) 0.0452(9) Uani 1 1 d . . . F16 F 0.6525(5) 0.13030(19) 0.50198(14) 0.0698(7) Uani 1 1 d . . . C17 C 0.7500(6) 0.2562(3) 0.6086(2) 0.0456(9) Uani 1 1 d . . . F17 F 0.9463(4) 0.1751(2) 0.61692(14) 0.0711(7) Uani 1 1 d . . . C18 C 0.6956(5) 0.3602(3) 0.65954(19) 0.0370(7) Uani 1 1 d . . . F18 F 0.8457(3) 0.3804(2) 0.71588(12) 0.0539(5) 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 0.0342(19) 0.0327(18) 0.0325(17) 0.0022(14) -0.0039(15) -0.0062(15) O1 0.0515(14) 0.0276(11) 0.0322(11) 0.0026(9) -0.0099(10) -0.0020(10) O2 0.0580(15) 0.0294(11) 0.0313(11) 0.0027(9) -0.0062(10) 0.0019(10) C1 0.0391(17) 0.0248(14) 0.0259(14) -0.0018(11) -0.0057(13) -0.0006(13) C2 0.0320(16) 0.0326(16) 0.0307(14) -0.0031(12) -0.0090(13) -0.0032(13) F2 0.0439(11) 0.0498(11) 0.0461(11) 0.0001(9) -0.0200(9) -0.0097(9) C3 0.0412(18) 0.0306(15) 0.0335(16) -0.0020(13) -0.0011(14) -0.0119(14) F3 0.0651(13) 0.0420(11) 0.0577(12) 0.0089(9) -0.0149(10) -0.0250(10) C4 0.0450(19) 0.0324(16) 0.0275(14) 0.0040(12) -0.0051(14) 0.0001(14) F4 0.0640(13) 0.0426(11) 0.0532(12) 0.0202(9) -0.0188(10) -0.0042(10) C5 0.0346(17) 0.0421(17) 0.0273(15) -0.0028(13) -0.0073(13) -0.0048(14) F5 0.0451(12) 0.0701(13) 0.0498(11) 0.0074(10) -0.0220(10) -0.0142(10) C6 0.0382(18) 0.0325(15) 0.0315(15) -0.0053(12) -0.0017(13) -0.0104(14) F6 0.0581(13) 0.0476(11) 0.0503(11) 0.0032(9) -0.0110(10) -0.0267(10) C7 0.0437(19) 0.0322(16) 0.0279(15) 0.0060(12) -0.0082(14) -0.0007(14) C8 0.049(2) 0.0378(18) 0.0374(17) 0.0084(14) -0.0068(16) -0.0137(16) F8 0.0711(15) 0.0546(13) 0.0637(14) 0.0059(10) 0.0002(12) -0.0293(11) C9 0.0354(18) 0.052(2) 0.0318(16) 0.0032(14) -0.0007(14) 0.0017(16) F9 0.0420(12) 0.0933(17) 0.0538(12) -0.0076(12) 0.0067(10) -0.0100(12) C10 0.047(2) 0.0346(17) 0.0342(16) -0.0033(14) -0.0093(15) 0.0055(15) F10 0.0640(14) 0.0550(13) 0.0599(13) -0.0215(10) -0.0057(11) 0.0141(11) C11 0.051(2) 0.0352(17) 0.0321(15) 0.0023(13) -0.0089(15) -0.0094(15) F11 0.0743(15) 0.0450(11) 0.0599(13) -0.0080(10) -0.0025(11) -0.0230(11) C12 0.0361(17) 0.0400(17) 0.0295(15) 0.0009(13) -0.0044(13) -0.0022(14) F12 0.0451(12) 0.0609(12) 0.0473(11) -0.0073(9) 0.0017(9) -0.0110(10) C13 0.0383(17) 0.0286(15) 0.0251(14) 0.0052(11) -0.0044(13) -0.0031(13) C14 0.0402(19) 0.0378(17) 0.0337(16) 0.0025(14) -0.0055(14) -0.0021(15) F14 0.0409(12) 0.0672(13) 0.0563(12) -0.0086(10) -0.0176(10) 0.0079(10) C15 0.056(2) 0.0481(19) 0.0314(16) 0.0033(15) -0.0063(15) -0.0146(18) F15 0.0728(16) 0.0788(15) 0.0527(12) -0.0164(11) -0.0175(12) -0.0235(13) C16 0.071(3) 0.0327(17) 0.0296(16) -0.0026(13) 0.0006(16) -0.0064(17) F16 0.119(2) 0.0404(11) 0.0455(12) -0.0106(9) -0.0101(13) 0.0046(12) C17 0.053(2) 0.0413(18) 0.0330(17) 0.0044(14) -0.0034(16) 0.0121(17) F17 0.0773(16) 0.0693(15) 0.0499(12) -0.0039(11) -0.0096(11) 0.0356(13) C18 0.0421(19) 0.0398(17) 0.0269(14) 0.0063(13) -0.0076(14) -0.0037(15) F18 0.0430(12) 0.0704(14) 0.0470(11) -0.0056(10) -0.0171(9) 0.0020(10) 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 O2 1.367(4) . ? B O1 1.371(4) . ? B C13 1.561(4) . ? O1 C1 1.379(3) . ? O2 C7 1.381(4) . ? C1 C2 1.378(4) . ? C1 C6 1.382(4) . ? C2 F2 1.346(3) . ? C2 C3 1.387(4) . ? C3 F3 1.333(3) . ? C3 C4 1.380(4) . ? C4 F4 1.336(3) . ? C4 C5 1.378(4) . ? C5 F5 1.344(3) . ? C5 C6 1.375(4) . ? C6 F6 1.336(3) . ? C7 C12 1.373(4) . ? C7 C8 1.385(4) . ? C8 F8 1.340(4) . ? C8 C9 1.383(5) . ? C9 F9 1.344(4) . ? C9 C10 1.375(5) . ? C10 F10 1.343(3) . ? C10 C11 1.376(5) . ? C11 F11 1.341(4) . ? C11 C12 1.373(4) . ? C12 F12 1.344(4) . ? C13 C18 1.393(4) . ? C13 C14 1.402(4) . ? C14 F14 1.340(3) . ? C14 C15 1.376(4) . ? C15 F15 1.342(4) . ? C15 C16 1.382(5) . ? C16 F16 1.331(4) . ? C16 C17 1.372(5) . ? C17 F17 1.346(4) . ? C17 C18 1.372(4) . ? C18 F18 1.348(3) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21153181 2 PubChem 85811035