(<i>E</i>,<i>E</i>)-<i>N</i>^1^-(2,3,4,5,6-Pentafluorobenzylidene)-<i>N</i>^4^-(3,4,5-trimethoxybenzylidene)benzene-1,4-diamine
Collas, Alain; Blockhuys, Frank; Acta Crystallographica Section E 67 (2011) o3397–o3398; doi:10.1107/S160053681104904X

data_2233052
_publ_section_title
;
 (<i>E</i>,<i>E</i>)-<i>N</i>^1^-(2,3,4,5,6-Pentafluorobenzylidene)-<i>N</i>^4^-(3,4,5-trimethoxybenzylidene)benzene-1,4-diamine
;
_journal_coeditor_code           ZL2429
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3397
_journal_page_last               o3398
_journal_paper_doi               10.1107/S160053681104904X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H17 F5 N2 O3'
_chemical_formula_moiety         'C23 H17 F5 N2 O3'
_chemical_formula_sum            'C23 H17 F5 N2 O3'
_chemical_formula_weight         464.39
_chemical_name_systematic
;
(<i>E</i>,<i>E</i>)-<i>N</i>^1^-(2,3,4,5,6-Pentafluorobenzylidene)-
<i>N</i>^4^-(3,4,5-trimethoxybenzylidene)benzene-1,4-diamine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.85(2)
_cell_angle_beta                 83.12(2)
_cell_angle_gamma                89.50(2)
_cell_formula_units_Z            2
_cell_length_a                   7.131(2)
_cell_length_b                   11.749(3)
_cell_length_c                   12.654(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      5.78
_cell_volume                     1046.5(5)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'DREAR (Blessing, 1987)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\q/2\w scans'
_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  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7650
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0776
_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^)+(0.1397P)^2^+0.0922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2400
_reflns_number_gt                2077
_reflns_number_total             3831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2429.cif
_cod_data_source_block           I
_cod_database_code               2233052
_cod_database_fobs_code          2233052