TTFs nonsymmetrically fused with alkylthiophenic moieties.
Silva, Rafaela A. L.; Vieira, Bruno J. C.; Andrade, Marta M.; Santos, Isabel C.; Rabaça, Sandra; Belo, Dulce; Almeida, Manuel; Beilstein journal of organic chemistry 11 (2015) 628–637; doi:10.3762/bjoc.11.71

data_4030951
_publ_section_title
;
 TTFs nonsymmetrically fused with alkylthiophenic moieties.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              628
_journal_page_last               637
_journal_paper_doi               10.3762/bjoc.11.71
_journal_volume                  11
_journal_year                    2015
_chemical_formula_sum            'C18 H18 N2 S7'
_chemical_formula_weight         486.76
_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                81.3810(10)
_cell_angle_beta                 85.234(2)
_cell_angle_gamma                89.2040(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9526(3)
_cell_length_b                   12.2499(3)
_cell_length_c                   17.9352(4)
_cell_measurement_reflns_used    6912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.30
_cell_volume                     2154.46(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27683
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                5668
_reflns_number_total             8009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-71-S3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4030950--4030952.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4030951