4,4'-Diamino-2,2',6,6'-tetramethylbiphenyl
Batsanov, Andrei S.; Low, Paul J.; Paterson, Michael A. J.; Acta Crystallographica Section E 62 (2006) o2973–o2975; doi:10.1107/S1600536806022756

data_2209446
_publ_section_title
;
 4,4'-Diamino-2,2',6,6'-tetramethylbiphenyl
;
_journal_coeditor_code           CI2068
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2973
_journal_page_last               o2975
_journal_paper_doi               10.1107/S1600536806022756
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H20 N2'
_chemical_formula_moiety         'C16 H20 N2'
_chemical_formula_sum            'C16 H20 N2'
_chemical_formula_weight         240.34
_chemical_melting_point          439
_chemical_name_common            tetramethylbenzidine
_chemical_name_systematic
;
4,4'-Diamino-2,2',6,6'-tetramethylbiphenyl
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.393(2)
_cell_length_b                   16.523(3)
_cell_length_c                   22.487(3)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      12.08
_cell_volume                     4169.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76630
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.078P)^2^+1.0547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                9388
_reflns_number_total             12148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2068.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209446
_cod_database_fobs_code          2209446