<i>trans</i>-Diphenyldiazene oxide
González Martínez, Sandra Patricia; Bernès, Sylvain; Acta Crystallographica Section E 63 (2007) o3639–o3639; doi:10.1107/S1600536807035787

data_2214716
_publ_section_title
;
 <i>trans</i>-Diphenyldiazene oxide
;
_journal_coeditor_code           HG2265
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3639
_journal_page_last               o3639
_journal_paper_doi               10.1107/S1600536807035787
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H10 N2 O'
_chemical_formula_moiety         'C12 H10 N2 O'
_chemical_formula_sum            'C12 H10 N2 O'
_chemical_formula_weight         198.22
_chemical_melting_point          .305E-305
_chemical_name_common            trans-Azoxybenzene
_chemical_name_systematic
;
<i>trans</i>-Diphenyldiazene oxide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 103.30(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.844(3)
_cell_length_b                   15.864(7)
_cell_length_c                   11.073(5)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    299.0(10)
_cell_measurement_theta_max      12.03
_cell_measurement_theta_min      4.54
_cell_volume                     999.0(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1999)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      299.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4750
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.043P)^2^+0.2419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                1034
_reflns_number_total             1746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2265.cif
_cod_data_source_block           I
_cod_original_cell_volume        998.9(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214716
_cod_database_fobs_code          2214716