Crystal Structure of 4-N,N-Dimethylamino-2,3,5,6-tetrafluorobenzonitrile
Ryoichi, Nakagaki; Shigeru, Kohtani; Yuko, Nakamura; Michiyo, Okamura; Soh-ichi, Kitoh; Ko-Ki, Kunimoto; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x5–x6; doi:10.2116/analscix.19.x5

data_1100651
_publ_section_title
;
 Crystal Structure of 4-N,N-Dimethylamino-2,3,5,6-tetrafluorobenzonitrile
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x5
_journal_page_last               x6
_journal_paper_doi               10.2116/analscix.19.x5
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C9 H6 F4 N2 '
_chemical_formula_sum            'C9 H6 F4 N2'
_chemical_formula_weight         218.15
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.92(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.373(2)
_cell_length_b                   10.654(6)
_cell_length_c                   20.05(1)
_cell_measurement_reflns_used    3349
_cell_measurement_temperature    116.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      6.1
_cell_volume                     933.2(9)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3349
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             440.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.631
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1129
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.0001
_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         0.0890
_reflns_number_gt                990
_reflns_number_total             1990
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C9 H6 F4 N2 '
_cod_database_code               1100651