Benzodicarbomethoxytetrathiafulvalene Derivatives as Soluble Organic Semiconductors
Francisco Otón; Raphael Pfattner; Neil S. Oxtoby; Marta Mas-Torrent; Klaus Wurst; Xavier Fontrodona; Yoann Olivier; Jérôme Cornil; Jaume Veciana; Concepció Rovira; Journal of Organic Chemistry 76 (2011) 154–163; doi:10.1021/jo101817j

data_4025956
_publ_section_title
;
 Benzodicarbomethoxytetrathiafulvalene Derivatives as Soluble Organic
 Semiconductors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              154
_journal_page_last               163
_journal_paper_doi               10.1021/jo101817j
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C18 H10 F3 N O6 S4'
_chemical_formula_sum            'C18 H10 F3 N O6 S4'
_chemical_formula_weight         521.51
_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                92.716(7)
_cell_angle_beta                 100.458(6)
_cell_angle_gamma                107.625(6)
_cell_formula_units_Z            2
_cell_length_a                   7.893(3)
_cell_length_b                   8.096(3)
_cell_length_c                   16.569(6)
_cell_measurement_temperature    300(2)
_cell_volume                     986.4(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT+'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega 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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14331
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.822478
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.1 BRUKER'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3027
_reflns_number_total             4639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101817j_si_004.cif
_cod_data_source_block           fovb43asim
_cod_database_code               4025956