9-Ethyl-3-(9<i>H</i>-9-ethylcarbazol-3-yl)-4-nitro-9<i>H</i>-carbazole
Asker, Erol; Masnovi, John; Acta Crystallographica Section E 62 (2006) o1606–o1608; doi:10.1107/S1600536806010713

data_2208538
_publ_section_title
;
 9-Ethyl-3-(9<i>H</i>-9-ethylcarbazol-3-yl)-4-nitro-9<i>H</i>-carbazole
;
_journal_coeditor_code           BV2010
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1606
_journal_page_last               o1608
_journal_paper_doi               10.1107/S1600536806010713
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H23 N3 O2'
_chemical_formula_moiety         'C28 H23 N3 O2'
_chemical_formula_sum            'C28 H23 N3 O2'
_chemical_formula_weight         433.49
_chemical_name_common
9-Ethyl-3-(9-ethylcarbazol-3-yl)-4-nitrocarbazole
_chemical_name_systematic
;
9-Ethyl-3-(9-ethyl-9H-carbazol-3-yl)-4-nitro-9H-carbazole
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.721(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2810(13)
_cell_length_b                   13.8472(8)
_cell_length_c                   9.9233(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.37
_cell_measurement_theta_min      5.69
_cell_volume                     2237.0(3)
_computing_cell_refinement       'CAD-4 PC Software'
_computing_data_collection       'CAD-4 PC Software (Enraf--Nonius, 1993)'
_computing_data_reduction        'DATRD2 in NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w scan b/P/b'
_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  0.0102
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2071
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.1062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                1466
_reflns_number_total             1975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2208538
_cod_database_fobs_code          2208538