2-Fluoro-<i>N</i>-(3-nitrobenzylidene)-5-(trifluoromethyl)aniline
Ming-Hua Yang; Guo-Bing Yan; Yun-Fa Zheng; Acta Crystallographica Section E 63 (2007) o3202–o3202; doi:10.1107/S1600536807028395

data_2214435
_publ_section_title
;
 2-Fluoro-<i>N</i>-(3-nitrobenzylidene)-5-(trifluoromethyl)aniline
;
_journal_coeditor_code           WN2153
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3202
_journal_page_last               o3202
_journal_paper_doi               10.1107/S1600536807028395
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H8 F4 N2 O2'
_chemical_formula_moiety         'C14 H8 F4 N2 O2'
_chemical_formula_sum            'C14 H8 F4 N2 O2'
_chemical_formula_weight         312.22
_chemical_name_systematic
;
2-Fluoro-N-(3-Nitrobenzylidene)-5-(trifluoromethyl)aniline
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.863(3)
_cell_length_b                   12.549(2)
_cell_length_c                   8.3211(16)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.27
_cell_volume                     1343.2(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker,1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX 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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8038
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.27
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.337
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0488
_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^)+(0.089P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                1526
_reflns_number_total             2406
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2153.cif
_cod_data_source_block           I
_cod_original_cell_volume        1343.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214435
_cod_database_fobs_code          2214435