Redox-Driven Molecular Switches Consisting of Bis(benzodithiolyl)bithienyl Scaffold and Mesogenic Moieties: Synthesis and Complexes with Liquid Crystalline Polymer.
Ohtake, Toshihiro; Tanaka, Hideki; Matsumoto, Tetsuro; Kimura, Mutsumi; Ohta, Akira; The Journal of organic chemistry 79 (2014) 6590–6602; doi:10.1021/jo501072u

data_4029668
_publ_section_title
;
 Redox-Driven Molecular Switches Consisting of
 Bis(benzodithiolyl)bithienyl Scaffold and Mesogenic Moieties: Synthesis
 and Complexes with Liquid Crystalline Polymer.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6590
_journal_page_last               6602
_journal_paper_doi               10.1021/jo501072u
_journal_volume                  79
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H40 F4 O2 S6'
_chemical_formula_sum            'C54 H40 F4 O2 S6'
_chemical_formula_weight         989.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                72.471(3)
_cell_angle_beta                 89.382(3)
_cell_angle_gamma                79.536(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2094(9)
_cell_length_b                   16.0529(17)
_cell_length_c                   20.751(2)
_cell_measurement_reflns_used    6721
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.8436
_cell_measurement_theta_min      1.9351
_cell_measurement_wavelength     0.71073
_cell_volume                     2249.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al, 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19021
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+5.2331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                9305
_reflns_number_total             10987
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo501072u_si_001.cif
_cod_data_source_block           compound_2
_cod_depositor_comments          'Adding full bibliography for 4029668.cif.'
_cod_database_code               4029668