The overcrowded borazine derivative of hexabenzotriphenylene obtained through dehydrohalogenation
Biswas, Sunanda; Müller, Matthias; Tönshoff, Christina; Eichele, Klaus; Maichle-Mössmer, Cäcilia; Ruff, Adrian; Speiser, Bernd; Bettinger, Holger F.; European Journal of Organic Chemistry 2012 (2012) 4634–4639; doi:10.1002/ejoc.201200322

data_7110143
_publ_section_title
;
 The overcrowded borazine derivative of hexabenzotriphenylene obtained through
 dehydrohalogenation
;
_journal_coden_ASTM              EJOCFK
_journal_issue                   24
_journal_name_full               'European Journal of Organic Chemistry'
_journal_page_first              4634
_journal_page_last               4639
_journal_paper_doi               10.1002/ejoc.201200322
_journal_volume                  2012
_journal_year                    2012
_chemical_formula_sum            'C38 H33 B3 N4'
_chemical_formula_weight         578.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.293(7)
_cell_angle_beta                 95.924(7)
_cell_angle_gamma                94.973(7)
_cell_formula_units_Z            4
_cell_length_a                   13.0889(11)
_cell_length_b                   13.3034(12)
_cell_length_c                   19.1219(17)
_cell_measurement_reflns_used    23268
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.50
_cell_measurement_theta_min      4.52
_cell_volume                     3259.7(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46599
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+1.8140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                11029
_reflns_number_total             13711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47753c.txt
_cod_data_source_block           mmc265
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110143