Modulation of the power conversion efficiency of organic solar cells via architectural variation of a promising non-fullerene acceptor
Mishra, Ruchika; Regar, Ramprasad; Singh, Varun; Panini, Piyush; Singhal, Rahul; Keshtov, M. L.; Sharma, Ganesh D.; Sankar, Jeyaraman; Journal of Materials Chemistry A 6 (2018) 574–; doi:10.1039/C7TA08533H

data_7236660
_publ_section_title
;
 Modulation of the power conversion efficiency of organic solar cells via
 architectural variation of a promising non-fullerene acceptor
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              574
_journal_paper_doi               10.1039/C7TA08533H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C41 H34 Cl2 N2 O4 S'
_chemical_formula_weight         721.66
_chemical_name_common            PBI
_chemical_name_systematic        'Perylene bisimide'
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-21 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.357(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.987(7)
_cell_length_b                   7.440(2)
_cell_length_c                   27.623(10)
_cell_measurement_temperature    140(2)
_cell_volume                     3565(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.866
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59312
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        21.533
_diffrn_reflns_theta_max         21.533
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    0.286
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       'thin sheets'
_exptl_crystal_F_000             1504
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/Hexane'
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   2.313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      2.330
_refine_ls_R_factor_all          0.2004
_refine_ls_R_factor_gt           0.1670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4684
_refine_ls_wR_factor_ref         0.4976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2761
_reflns_number_total             3567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta08533h2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3564(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236660
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              32559