Crystal structure and fluorescence of 1-[8-phenyl-9-(phenylethynyl)-4<i>H</i>-benzo[<i>def</i>]carbazol-4-yl]ethan-1-one
Hsiao, Huan-Chang; Chen, Pei-Lin; Chuang, Shih-Ching; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022004509

data_2244090
_publ_section_title
;
 Crystal structure and fluorescence of
 1-[8-phenyl-9-(phenylethynyl)-4<i>H</i>-benzo[<i>def</i>]carbazol-4-yl]ethan-1-one
;
_journal_coeditor_code           EX2054
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022004509
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C30 H19 N O'
_chemical_formula_moiety         'C30 H19 N O'
_chemical_formula_sum            'C30 H19 N O'
_chemical_formula_weight         409.46
_chemical_name_systematic
1-[8-Phenyl-9-(phenylethynyl)-4<i>H</i>-benzo[<i>def</i>]carbazol-4-yl]ethan-1-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 96.464(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.835(2)
_cell_length_b                   7.0408(8)
_cell_length_c                   37.245(4)
_cell_measurement_reflns_used    4269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1504
_cell_measurement_theta_min      2.5890
_cell_volume                     4126.1(8)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXD</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24738
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         2.589
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+1.1066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                5655
_reflns_number_total             8499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2054sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2022-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H38 N2 O2'
_cod_original_formula_weight         818.92
_cod_original_formula_moiety         'C60 H38 N2 O2'
_cod_original_formula_iupac          'C60 H38 N2 O2'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4126.0(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2244090
_shelx_hkl_checksum              40944
_shelx_res_checksum              58741
_shelxl_version_number           2014/6
_cod_database_fobs_code 2244090