[3,5-Bis(trifluoromethyl)phenyl]{(<i>E</i>)-2-[(<i>E</i>)-3,5-bis(trifluoromethyl)phenylimino]-1-methylpropylidene}amine
Helen L. Aberdeen; Robert E. Allan; Jonathan D. Crane; Acta Crystallographica Section E 59 (2003) o1896–o1897; doi:10.1107/S160053680302508X

data_2202883
_publ_section_title
'[3,5-Bis(trifluoromethyl)phenyl]{(<i>E</i>)-2-[(<i>E</i>)-3,5-bis(trifluoromethyl)phenylimino]-1-methylpropylidene}amine'
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1896
_journal_page_last               o1897
_journal_paper_doi               10.1107/S160053680302508X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C20 H12 F12 N2'
_chemical_formula_moiety         'C20 H12 F12 N2'
_chemical_formula_sum            'C20 H12 F12 N2'
_chemical_formula_weight         508.32
_chemical_name_systematic
;
[3,5-Bis(trifluoromethyl)phenyl]{(E)-2-[(E)-3,5-
bis(trifluoromethyl)phenylimino]-1-methylpropylidene}amine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.044(12)
_cell_angle_beta                 71.590(11)
_cell_angle_gamma                68.264(11)
_cell_formula_units_Z            1
_cell_length_a                   8.1406(12)
_cell_length_b                   8.2225(12)
_cell_length_c                   8.7087(13)
_cell_measurement_reflns_used    8717
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.31
_cell_measurement_theta_min      2.47
_cell_volume                     513.62(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  WinGX
_computing_structure_refinement
'WinGX (Farrugia, 1999) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'X-STEP32 (Stoe & Cie, 2001) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10945
_diffrn_reflns_theta_full        32.31
_diffrn_reflns_theta_max         32.31
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.448
_refine_ls_extinction_coef       0.065(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0590
_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^)+(0.1038P)^2^+0.0549P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                2477
_reflns_number_total             3638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6003.cif
_cod_data_source_block           I
_cod_original_cell_volume        513.62(13)
_cod_database_code               2202883
_cod_database_fobs_code          2202883