Crystal structure of (<i>E</i>)-1-(2-nitrobenzylidene)-2,2-diphenylhydrazine
Flores-Alamo, Marcos; Meléndrez-Luévano, Ruth; Ortiz Márquez, José A.; Sansinenea Royano, Estibaliz; Cabrera-Vivas, Blanca M.; Acta Crystallographica Section E 70 (2014) o909–o910; doi:10.1107/S1600536814016109

data_2239850
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-1-(2-nitrobenzylidene)-2,2-diphenylhydrazine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o909
_journal_page_last               o910
_journal_paper_doi               10.1107/S1600536814016109
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C19 H15 N3 O2'
_chemical_formula_moiety         'C19 H15 N3 O2'
_chemical_formula_sum            'C19 H15 N3 O2'
_chemical_formula_weight         317.34
_chemical_name_systematic
;
(<i>E</i>)-2-(2-Nitrobenzylidene)-2,2-diphenylhydrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.584(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8536(5)
_cell_length_b                   12.4293(3)
_cell_length_c                   11.9492(5)
_cell_measurement_reflns_used    6418
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      3.73
_cell_volume                     1545.92(12)
_computing_cell_refinement       '<i>CrysAlis RED</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlis RED</i> (Agilent, 2012)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12199
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         3.732
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(<i>CrysAlis RED</i>; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.3936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                3057
_reflns_number_total             3757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7250sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239850
_cod_database_fobs_code          2239850
_shelx_res_checksum              50004