#------------------------------------------------------------------------------ #$Date: 2016-03-05 03:04:50 +0200 (Sat, 05 Mar 2016) $ #$Revision: 177587 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/05/1100592.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_1100592 loop_ _publ_author_name 'Elschenbroich, Christoph' 'Wolf, Matthias' 'Burghaus, Olaf' 'Harms, Klaus' 'Pebler, J\"urgen' _publ_section_title ; The Mono-, Di-, and Tri([5]trovacenyl)boranes: A Study of Intermetallic Communication Across an sp^2^-Hybridized Boron Atom ; _journal_coden_ASTM EJICFO _journal_issue 12 _journal_name_full 'European Journal of Inorganic Chemistry' _journal_page_first 2173 _journal_page_last 2185 _journal_paper_doi 10.1002/(sici)1099-0682(199912)1999:12<2173::aid-ejic2173>3.0.co;2-0 _journal_volume 1999 _journal_year 1999 _chemical_formula_sum 'C30 H33 B V' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.259(11) _cell_angle_beta 110.611(11) _cell_angle_gamma 94.302(11) _cell_formula_units_Z 2 _cell_length_a 9.7666(9) _cell_length_b 11.4985(11) _cell_length_c 11.5003(11) _cod_original_formula_sum 'C30 H33 B1 V1' _cod_database_code 1100592 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z V1 V 1.04898(4) 0.27387(4) 0.24563(4) B1 B 0.6817(3) 0.1988(2) 0.2093(2) C1 C 0.8268(2) 0.1655(2) 0.1958(2) C2 C 0.8674(3) 0.1667(2) 0.0885(2) H1 H 0.814(3) 0.199(2) 0.014(3) C3 C 0.9997(3) 0.1141(2) 0.1139(3) H2 H 1.048(3) 0.110(2) 0.056(2) C4 C 1.0443(3) 0.0782(2) 0.2362(3) H3 H 1.127(3) 0.042(3) 0.280(3) C5 C 0.9414(3) 0.1104(2) 0.2893(3) H4 H 0.945(3) 0.101(2) 0.373(3) C6 C 0.5418(2) 0.21328(19) 0.08691(19) C7 C 0.4147(2) 0.13346(19) 0.0597(2) C8 C 0.2930(3) 0.1418(2) -0.0477(2) H5 H 0.212(3) 0.088(2) -0.063(2) C9 C 0.2859(3) 0.2290(2) -0.1303(2) C10 C 0.4099(3) 0.3059(2) -0.1048(2) H6 H 0.411(3) 0.365(2) -0.157(2) C11 C 0.5359(2) 0.29961(19) 0.0002(2) C12 C 0.4077(3) 0.0345(2) 0.1411(2) H7 H 0.314(3) -0.006(2) 0.115(3) H8 H 0.433(3) 0.061(3) 0.232(3) H9 H 0.472(3) -0.025(2) 0.135(2) C13 C 0.1488(4) 0.2385(3) -0.2418(3) H10 H 0.167(6) 0.295(5) -0.291(5) H11 H 0.072(5) 0.261(4) -0.216(4) H12 H 0.119(4) 0.173(4) -0.297(4) C14 C 0.6601(3) 0.3923(2) 0.0172(3) H13 H 0.684(4) 0.403(3) -0.063(3) H14 H 0.743(3) 0.379(2) 0.087(3) H15 H 0.634(4) 0.468(3) 0.025(3) C15 C 0.6718(2) 0.2096(2) 0.3447(2) C16 C 0.6558(2) 0.3211(2) 0.3903(2) C17 C 0.6581(3) 0.3372(2) 0.5118(2) H16 H 0.653(3) 0.413(3) 0.541(3) C18 C 0.6705(3) 0.2465(2) 0.5902(2) C19 C 0.6813(3) 0.1364(2) 0.5441(2) H17 H 0.686(3) 0.070(2) 0.597(3) C20 C 0.6854(3) 0.1162(2) 0.4248(2) C21 C 0.6340(3) 0.4255(2) 0.3120(3) H18 H 0.650(5) 0.490(4) 0.357(4) H19 H 0.546(6) 0.419(4) 0.245(5) H20 H 0.715(5) 0.442(4) 0.283(4) C22 C 0.6723(4) 0.2669(3) 0.7207(3) H21 H 0.66800 0.19170 0.75820 H22 H 0.58740 0.30830 0.71830 H23 H 0.76290 0.31400 0.77030 H24? H 0.67750 0.35100 0.73970 H25? H 0.75820 0.23430 0.77960 H26? H 0.58260 0.22860 0.72760 C23 C 0.6979(3) -0.0086(2) 0.3884(3) H27 H 0.782(4) -0.036(3) 0.448(3) H28 H 0.708(3) -0.015(2) 0.306(3) H29 H 0.618(4) -0.060(3) 0.395(3) C24 C 1.0559(5) 0.4518(3) 0.1869(5) H30 H 1.003(5) 0.478(4) 0.118(4) C25 C 1.1696(5) 0.3925(4) 0.1648(4) H31 H 1.155(5) 0.392(4) 0.080(5) C26 C 1.2679(4) 0.3259(3) 0.2464(5) H32 H 1.331(5) 0.288(4) 0.214(4) C27 C 1.2815(4) 0.2970(3) 0.3631(4) H33 H 1.351(4) 0.237(3) 0.402(3) C28 C 1.2007(5) 0.3259(4) 0.4318(4) H34 H 1.218(4) 0.290(3) 0.505(4) C29 C 1.0843(5) 0.3927(4) 0.4045(4) H35 H 1.027(5) 0.389(4) 0.462(4) C30 C 1.0195(4) 0.4508(3) 0.2967(6) H36 H 0.944(5) 0.487(4) 0.285(4) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 B 0.83 V 1.33