1,5-Bis[(2-thienyl)methyleneamino]naphthalene
Małecki, Jan Grzegorz; Kruszynski, Rafal; Jarosz, Grzegorz; Acta Crystallographica Section E 63 (2007) o3368–o3369; doi:10.1107/S1600536807031406

data_2214662
_publ_section_title
;
 1,5-Bis[(2-thienyl)methyleneamino]naphthalene
;
_journal_coeditor_code           GG3103
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3368
_journal_page_last               o3369
_journal_paper_doi               10.1107/S1600536807031406
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H14 N2 S2'
_chemical_formula_moiety         'C20 H14 N2 S2'
_chemical_formula_sum            'C20 H14 N2 S2'
_chemical_formula_weight         346.45
_chemical_name_systematic
;
1,5-Bis[(2-thienyl)methyleneamino]naphthalene
;
_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_creation_method           'SHELXL-97 (Sheldrick, 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.254(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4421(6)
_cell_length_b                   7.2454(2)
_cell_length_c                   13.1885(3)
_cell_measurement_reflns_used    4878
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1722.10(9)
_computing_cell_refinement       'CrysAlis RED (UNIL IC & Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC & Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990b) and ORTEP-3 (Version 1.062;
Farrugia, 1997)
;
_computing_publication_material
;
SHELXL97 and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_detector_area_resol_mean 1048576
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8325
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_time  21.0
_diffrn_standards_number         18
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.322
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0541P)^2^+0.6069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                1304
_reflns_number_total             1537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214662
_cod_database_fobs_code          2214662