2-(Thiophen-2-yl)-<i>N</i>-(4-{(<i>E</i>)-[2-(thiophen-2-yl)ethyl]iminomethyl}benzylidene)ethanamine
Chiririwa, Haleden; Meijboom, Reinout; Omondi, Bernard; Acta Crystallographica Section E 67 (2011) o922–; doi:10.1107/S1600536811009810

data_2229658
_publ_section_title
;
 2-(Thiophen-2-yl)-<i>N</i>-(4-{(<i>E</i>)-[2-(thiophen-2-yl)ethyl]iminomethyl}benzylidene)ethanamine
;
_journal_coeditor_code           GO2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o922
_journal_paper_doi               10.1107/S1600536811009810
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H20 N2 S2'
_chemical_formula_moiety         'C20 H20 N2 S2'
_chemical_formula_sum            'C20 H20 N2 S2'
_chemical_formula_weight         352.52
_chemical_name_systematic
;
2-(Thiophen-2-yl)-<i>N</i>-(4-{(<i>E</i>)-[2-(thiophen-2-
yl)ethyl]iminomethyl}benzylidene)ethanamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.646(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8592(10)
_cell_length_b                   7.1533(6)
_cell_length_c                   25.678(2)
_cell_measurement_reflns_used    34223
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.19
_cell_volume                     1798.8(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2005) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '1.0\% \w scans, 60s'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16248
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+3.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                1679
_reflns_number_total             2230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229658
_cod_database_fobs_code          2229658