Crystal structure of <i>N</i>,<i>N</i>'-[(thiophene-2,5-diyl)bis(methanylylidene)]di-<i>p</i>-toluidine
Boyle, Raina; Crundwell, Guy; Glagovich, Neil M.; Acta Crystallographica Section E 71 (2015) o403–; doi:10.1107/S205698901500849X

data_2240648
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>'-[(thiophene-2,5-diyl)bis(methanylylidene)]di-<i>p</i>-toluidine
;
_journal_coeditor_code           LH5761
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o403
_journal_paper_doi               10.1107/S205698901500849X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H18 N2 S'
_chemical_formula_moiety         'C20 H18 N2 S'
_chemical_formula_sum            'C20 H18 N2 S'
_chemical_formula_weight         318.42
_chemical_melting_point          508
_chemical_name_common
;
(E,E)-thiene-2,5-diylbis[N-(4-methylphenyl)methanimine]
;
_chemical_name_systematic
<i>N</i>,<i>N</i>'-[(Thiophene-2,5-diyl)bis(methanylylidene)]di-<i>p</i>-toluidine
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.452(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.166(2)
_cell_length_b                   6.0292(2)
_cell_length_c                   7.5814(4)
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.6401
_cell_measurement_theta_min      4.3143
_cell_volume                     1695.77(14)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED  (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1790
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9577
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         32.628
_diffrn_reflns_theta_min         4.336
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+0.2248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2153
_reflns_number_total             2861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5761sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1695.78(15)
_cod_database_code               2240648
_cod_database_fobs_code          2240648
_shelx_hkl_checksum              25987
_shelx_res_checksum              48613