A vinyl flanked difluorobenzothiadiazole–dithiophene conjugated polymer for high performance organic field-effect transistors
Liang, Xianfeng; Sun, Wandong; Chen, Yanlin; Tan, Luxi; Cai, Zhengxu; Liu, Zitong; Wang, Lin; Li, Jing; Chen, Wei; Dong, Lichun; Journal of Materials Chemistry C 6 (2018) 1774–; doi:10.1039/C7TC05360F

data_7237040
_publ_section_title
;
 A vinyl flanked difluorobenzothiadiazole--dithiophene conjugated polymer
 for high performance organic field-effect transistors
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1774
_journal_paper_doi               10.1039/C7TC05360F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C26 H26 Br2 N2 S3'
_chemical_formula_sum            'C26 H26 Br2 N2 S3'
_chemical_formula_weight         622.49
_chemical_name_systematic        DVFBT
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2016-11-10 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                113.098(14)
_cell_angle_beta                 104.841(14)
_cell_angle_gamma                97.140(14)
_cell_formula_units_Z            2
_cell_length_a                   8.7980(15)
_cell_length_b                   13.210(3)
_cell_length_c                   13.288(2)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      3.76
_cell_volume                     1328.6(5)
_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'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24628
_diffrn_reflns_theta_full        63.77
_diffrn_reflns_theta_max         63.77
_diffrn_reflns_theta_min         3.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.203
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0670
_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^)+(0.0524P)^2^+4.5225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                3445
_reflns_number_total             4208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc05360f2.cif
_cod_data_source_block           421
_cod_original_cell_volume        1328.7(4)
_cod_database_code               7237040