3,4-Dimethylthieno[2,3-<i>b</i>]thiophene-2,5-dicarbonitrile
Mabkhot, Yahia Nasser; Al-Showiman, S. S.; Barakat, Assem; Choudhary, M. Iqbal; Yousuf, Sammer; Acta Crystallographica Section E 69 (2013) o1272–; doi:10.1107/S1600536813017960

data_2238420
_publ_section_title
;
 3,4-Dimethylthieno[2,3-<i>b</i>]thiophene-2,5-dicarbonitrile
;
_journal_coeditor_code           RZ5077
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1272
_journal_paper_doi               10.1107/S1600536813017960
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H6 N2 S2'
_chemical_formula_moiety         'C10 H6 N2 S2'
_chemical_formula_sum            'C10 H6 N2 S2'
_chemical_formula_weight         218.31
_chemical_name_systematic
;
3,4-Dimethylthieno[2,3-<i>b</i>]thiophene-2,5-dicarbonitrile
;
_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                94.467(3)
_cell_angle_beta                 99.120(4)
_cell_angle_gamma                95.850(4)
_cell_formula_units_Z            4
_cell_length_a                   7.2573(11)
_cell_length_b                   10.1538(15)
_cell_length_c                   13.665(2)
_cell_measurement_reflns_used    1631
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      1.52
_cell_volume                     984.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13821
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.8376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                3074
_reflns_number_total             4912
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5077.cif
_cod_data_source_block           I
_cod_database_code               2238420
_cod_database_fobs_code          2238420