Crystal Structure of 2-Trifluoromethyl-4'-dimethylaminoazobenzene
Chizuru, Sasaki; Soh-ichi, Kitoh; Kazuya, Yamada; Ko-Ki, Kunimoto; Shiro, Maeda; Akio, Kuwae; Kazuhiko, Hanai; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x1–x2; doi:10.2116/analscix.19.x1

data_1100649
_publ_section_title
;
 Crystal Structure of 2-Trifluoromethyl-4'-dimethylaminoazobenzene
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x1
_journal_page_last               x2
_journal_paper_doi               10.2116/analscix.19.x1
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C15 H14 F3 N3 '
_chemical_formula_sum            'C15 H14 F3 N3'
_chemical_formula_weight         293.29
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.625(4)
_cell_length_b                   23.028(6)
_cell_length_c                   7.685(2)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2765(1)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC-7'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5258
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2536
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                1473
_reflns_number_total             3154
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C15 H14 F3 N3 '
_cod_database_code               1100649