9-[(<i>E</i>)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9<i>H</i>-carbazole
Hatayama, Yuki; Okuno, Tsunehisa; Acta Crystallographica Section E 68 (2012) o84–; doi:10.1107/S1600536811052470

data_2233133
_publ_section_title
;
 9-[(<i>E</i>)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9<i>H</i>-carbazole
;
_journal_coeditor_code           FF2046
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o84
_journal_paper_doi               10.1107/S1600536811052470
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H22 B N O2'
_chemical_formula_moiety         'C20 H22 B N O2'
_chemical_formula_sum            'C20 H22 B N O2'
_chemical_formula_weight         319.21
_chemical_name_systematic
;
9-[(<i>E</i>)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-
9<i>H</i>-carbazole
;
_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
_cell_angle_alpha                83.620(11)
_cell_angle_beta                 85.632(11)
_cell_angle_gamma                64.647(6)
_cell_formula_units_Z            4
_cell_length_a                   11.616(3)
_cell_length_b                   12.962(3)
_cell_length_c                   12.990(3)
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.90
_cell_measurement_theta_min      1.70
_cell_volume                     1755.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12732
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6406
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                4117
_reflns_number_total             6408
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ff2046.cif
_cod_data_source_block           I
_cod_original_cell_volume        1755.6(8)
_cod_database_code               2233133
_cod_database_fobs_code          2233133