Crystal structure, Hirshfeld surface and photophysical analysis of 2-nitro-3-phenyl-9<i>H</i>-carbazole
Singh, Neetu; Noh, Ga Hee; Park, Hyoung-Ryun; Lee, Junseong; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021007726

data_2243884
_publ_section_title
;
 Crystal structure, Hirshfeld surface and photophysical analysis of
 2-nitro-3-phenyl-9<i>H</i>-carbazole
;
_journal_coeditor_code           EX2047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021007726
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C18 H12 N2 O2'
_chemical_formula_moiety         'C18 H12 N2 O2'
_chemical_formula_sum            'C18 H12 N2 O2'
_chemical_formula_weight         288.30
_chemical_name_systematic
;
2-Nitro-3-phenyl-9<i>H</i>-carbazole
;
_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   geom
_audit_creation_method
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
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_cell_angle_alpha                96.2487(15)
_cell_angle_beta                 109.1813(15)
_cell_angle_gamma                106.1061(14)
_cell_formula_units_Z            4
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_cell_length_b                   12.9590(4)
_cell_length_c                   13.1010(4)
_cell_measurement_reflns_used    8081
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.686
_cell_measurement_theta_min      2.63
_cell_volume                     1392.39(8)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
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_computing_data_collection
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APEX2 (Bruker, 2014)
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_computing_data_reduction
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SAINT (Bruker, 2014)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL  (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT  (Sheldrick, 2015a)
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.732
_diffrn_reflns_theta_min         1.677
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6277
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;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            white
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.306
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0657P)^2^+0.2853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.991
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_shelx_res_checksum              18253
_shelxl_version_number           2.014
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