2,3-Bis[2-(trifluoromethyl)phenylimino]butane
Bomfim, João A. S.; Dias, Marcos L.; Filgueiras, Carlos A. L.; Visentin, Lorenzo do C.; Bordinhao, Jairo; Acta Crystallographica Section E 63 (2007) o3150–o3151; doi:10.1107/S1600536807018508

data_2214041
_publ_section_title
;
 2,3-Bis[2-(trifluoromethyl)phenylimino]butane
;
_journal_coeditor_code           BG2033
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3150
_journal_page_last               o3151
_journal_paper_doi               10.1107/S1600536807018508
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H14 F6 N2'
_chemical_formula_moiety         'C18 H14 F6 N2'
_chemical_formula_sum            'C18 H14 F6 N2'
_chemical_formula_weight         372.31
_chemical_melting_point          432
_chemical_name_common            2,3-bis(2-trifluoromethylphenylimino)butane
_chemical_name_systematic
;
2,3-Bis[2-(trifluoromethyl)phenylimino]butane
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.472(2)
_cell_length_b                   7.6884(15)
_cell_length_c                   10.885(2)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     872.7(3)
_computing_cell_refinement       'PhiChi (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DiRaX (Duisenberg,  1992)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5857
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0521
_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^)+(0.072P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                838
_reflns_number_total             1618
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214041
_cod_database_fobs_code          2214041