1-(Thiophen-2-yl)-<i>N</i>-(4-{(<i>E</i>)-[(thiophen-2-yl)methyl]iminomethyl}benzylidene)methanamine
Chiririwa, Haleden; Moss, John R.; Hendricks, Denver; Meijboom, Reinout; Acta Crystallographica Section E 68 (2012) o3137–; doi:10.1107/S1600536812040809

data_2236238
_publ_section_title
;
 1-(Thiophen-2-yl)-<i>N</i>-(4-{(<i>E</i>)-[(thiophen-2-yl)methyl]iminomethyl}benzylidene)methanamine
;
_journal_coeditor_code           GO2071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3137
_journal_paper_doi               10.1107/S1600536812040809
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H16 N2 S2'
_chemical_formula_moiety         'C18 H16 N2 S2'
_chemical_formula_sum            'C18 H16 N2 S2'
_chemical_formula_weight         324.45
_chemical_name_common
;
(1,4-phenylenebis(methan-1-yl-1-ylidene))bis(1-(thiophen-2-yl)methanamine)
;
_chemical_name_systematic
;
1-(Thiophen-2-yl)-N-(4-{(E)-[(thiophen-2-
yl)methyl]iminomethyl}benzylidene)methanamine
;
_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                63.836(2)
_cell_angle_beta                 69.023(2)
_cell_angle_gamma                72.394(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8517(3)
_cell_length_b                   10.3937(5)
_cell_length_c                   10.5763(4)
_cell_measurement_reflns_used    34407
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.88
_cell_volume                     803.22(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2005), ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '1.2\% \f scans and \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  0.052
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34407
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.9312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0560P)^2^+0.4946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2478
_reflns_number_total             3282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            go2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2236238
_cod_database_fobs_code          2236238