(<i>E</i>)-3,5-Dimethyl-1-<i>p</i>-tolyl-4-(<i>p</i>-tolyldiazenyl)-1<i>H</i>-pyrazole
Bustos, Carlos; Pérez-Cerda, Marcia; Alvarez-Thon, Luis; Barrales-Salcedo, Enrique; Garland, Maria Teresa; Acta Crystallographica Section E 68 (2012) o353–o354; doi:10.1107/S1600536812000360

data_2233567
_publ_section_title
;
 (<i>E</i>)-3,5-Dimethyl-1-<i>p</i>-tolyl-4-(<i>p</i>-tolyldiazenyl)-1<i>H</i>-pyrazole
;
_journal_coeditor_code           LX2212
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o353
_journal_page_last               o354
_journal_paper_doi               10.1107/S1600536812000360
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H20 N4'
_chemical_formula_moiety         'C19 H20 N4'
_chemical_formula_sum            'C19 H20 N4'
_chemical_formula_weight         304.39
_chemical_name_systematic
;
(<i>E</i>)-3,5-Dimethyl-1-<i>p</i>-tolyl-4-(<i>p</i>-tolyldiazenyl)-
1<i>H</i>-pyrazole
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4320(8)
_cell_length_b                   19.1552(17)
_cell_length_c                   18.4511(16)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.13
_cell_volume                     3261.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 2008)'
_computing_publication_material
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 Discover with a SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25935
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                4272
_reflns_number_total             6641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2212.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233567
_cod_database_fobs_code          2233567