10-[(4-Nitrophenyl)ethynyl]-10<i>H</i>-phenothiazine
Okuno, Tsunehisa; Doi, Ikue; IUCrData 7 (2022) x220942–; doi:10.1107/S2414314622009427

data_1567693
_publ_section_title
;
 10-[(4-Nitrophenyl)ethynyl]-10<i>H</i>-phenothiazine
;
_journal_coeditor_code           BH4070
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x220942
_journal_paper_doi               10.1107/S2414314622009427
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C20 H12 N2 O2 S'
_chemical_formula_moiety         'C20 H12 N2 O2 S'
_chemical_formula_sum            'C20 H12 N2 O2 S'
_chemical_formula_weight         344.39
_chemical_name_systematic
;
10-[(4-Nitrophenyl)ethynyl]-10<i>H</i>-phenothiazine
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'by CrystalStructure 4.3'
_cell_angle_alpha                81.632(9)
_cell_angle_beta                 81.394(10)
_cell_angle_gamma                66.649(8)
_cell_formula_units_Z            2
_cell_length_a                   8.1891(15)
_cell_length_b                   8.2417(15)
_cell_length_c                   12.813(3)
_cell_measurement_reflns_used    2498
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      1.62
_cell_volume                     781.5(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2019)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXD2013/2</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0205
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5406
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.615
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356.00
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.2098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                2234
_reflns_number_total             2701
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            bh4070.cif
_cod_data_source_block           I
_cod_original_cell_volume        781.4(3)
_cod_database_code               1567693
_shelx_hkl_checksum              94244
_shelx_res_checksum              66260