Tuning the Electronic Properties of Nonplanar exTTF-Based Push-Pull Chromophores by Aryl Substitution
Raúl García; M Ángeles Herranz; M Rosario Torres; Pierre-Antoine Bouit; Juan Luis Delgado; Joaquín Calbo; Pedro M. Viruela; Enrique Ortí; Nazario Martín; Journal of Organic Chemistry 77 (2012) 10707–10717; doi:10.1021/jo302047m

data_4027763
_publ_section_title
;
 Tuning the Electronic Properties of Nonplanar exTTF-Based Push-Pull
 Chromophores by Aryl Substitution
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10707
_journal_page_last               10717
_journal_paper_doi               10.1021/jo302047m
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C48 H20 N8 S4 . 2(C1 H2 Cl2)'
_chemical_formula_sum            'C50 H24 Cl4 N8 S4'
_chemical_formula_weight         1006.81
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.835(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.413(3)
_cell_length_b                   9.4529(8)
_cell_length_c                   15.7550(13)
_cell_measurement_reflns_used    2056
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.61
_cell_measurement_theta_min      2.24
_cell_volume                     4810.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.1360
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21014
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.3264
_reflns_number_gt                1906
_reflns_number_total             5223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302047m_si_001.cif
_cod_data_source_block           rg282
_cod_original_cell_volume        4810.4(7)
_cod_database_code               4027763