A high voltage solar cell using a donor–acceptor conjugated polymer based on pyrrolo[3,4-f]-2,1,3-benzothiadiazole-5,7-dione
Li, Hairong; Sun, Shuangyong; Mhaisalkar, Subodh; Zin, Melvin T.; Lam, Yeng Ming; Grimsdale, Andrew C.; J. Mater. Chem. A 2 (2014) 17925–; doi:10.1039/C4TA01248H

data_7235744
_publ_section_title
;
 A high voltage solar cell using a donor--acceptor conjugated polymer
 based on pyrrolo[3,4-f]-2,1,3-benzothiadiazole-5,7-dione
;
_journal_issue                   42
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              17925
_journal_paper_doi               10.1039/C4TA01248H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C28 H31 N3 O2 S3'
_chemical_formula_weight         537.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.262(3)
_cell_angle_beta                 93.003(3)
_cell_angle_gamma                90.461(4)
_cell_formula_units_Z            4
_cell_length_a                   7.8761(6)
_cell_length_b                   10.7803(8)
_cell_length_c                   31.713(2)
_cell_measurement_reflns_used    33792
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      1.29
_cell_volume                     2681.3(3)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0.7
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'single crystal diffraction'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33792
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.29
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3317
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.49
_refine_ls_goodness_of_fit_ref   2.73
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    248
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.0151
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                5237
_reflns_number_total             9513
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4ta01248h1.cif
_cod_data_source_block           I
_cod_database_code               7235744