Synthesis and Properties of C(2h)-Symmetric BN-Heteroacenes Tailored through Aromatic Central Cores.
Wang, Xinyang; Zhang, Fan; Gao, Jianhua; Fu, Yubin; Zhao, Wuxue; Tang, Ruizhi; Zhang, Wanzheng; Zhuang, Xiaodong; Feng, Xinliang; The Journal of organic chemistry 80 (2015) 10127–10133; doi:10.1021/acs.joc.5b01718

data_4036350
_publ_section_title
;
 Synthesis and Properties of C(2h)-Symmetric BN-Heteroacenes Tailored
 through Aromatic Central Cores.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10127
_journal_page_last               10133
_journal_paper_doi               10.1021/acs.joc.5b01718
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C30 H22 B2 N2'
_chemical_formula_weight         432.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                104.480(3)
_cell_angle_beta                 106.810(3)
_cell_angle_gamma                90.286(3)
_cell_formula_units_Z            4
_cell_length_a                   10.2963(9)
_cell_length_b                   13.5576(12)
_cell_length_c                   17.0707(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2201.0(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10492
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         27.963
_diffrn_reflns_theta_min         1.291
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+0.8317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6546
_reflns_number_total             10492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b01718_si_002.cif
_cod_data_source_block           3a
_cod_database_code               4036350
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014-1
_shelx_res_checksum              45255
_shelx_hkl_checksum              91783