Synthesis and Electropolymerization of Hexadecyl Functionalized Bithiophene and Thieno[3,2-b]thiophene End-Capped with EDOT and EDTT Units
McEntee, Greg J.; Skabara, Peter J.; Vilela, Filipe; Tierney, Steven; Samuel, Ifor D. W.; Gambino, Salvatore; Coles, Simon J.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William; Chemistry of Materials 22 (2010) 3000–; doi:10.1021/cm100514r

data_4000877
_publ_section_title
;
 Synthesis and Electropolymerization of Hexadecyl Functionalized
 Bithiophene and Thieno[3,2-b]thiophene End-Capped with EDOT and EDTT
 Units
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3000
_journal_paper_doi               10.1021/cm100514r
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'C50 H76 O4 S4'
_chemical_formula_sum            'C50 H76 O4 S4'
_chemical_formula_weight         869.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.744(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.515(19)
_cell_length_b                   4.611(4)
_cell_length_c                   21.347(18)
_cell_measurement_reflns_used    822
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      2.50
_cell_volume                     2314(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6941
_diffrn_reflns_av_R_equivalents  0.2153
_diffrn_reflns_av_sigmaI/netI    0.1718
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12351
_diffrn_reflns_theta_full        21.43
_diffrn_reflns_theta_max         21.43
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.077(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2312
_refine_ls_R_factor_gt           0.1245
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1664P)^2^+11.8553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3058
_refine_ls_wR_factor_ref         0.3700
_reflns_number_gt                1235
_reflns_number_total             2814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm100514r_si_001.cif
_cod_data_source_block           ssh0408_monomer1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000877