Catalyst-free one-step synthesis of ortho-tetraaryl perylene diimides for efficient OPV non-fullerene acceptors
Li, Xiangchun; Wang, Hengbin; Schneider, Julia A.; Wei, Zitang; Lai, Wen-Yong; Huang, Wei; Wudl, Fred; Zheng, Yonghao; Journal of Materials Chemistry C 5 (2017) 2781–; doi:10.1039/C7TC00263G

data_7236705
_publ_section_title
;
 Catalyst-free one-step synthesis of ortho-tetraaryl perylene diimides for
 efficient OPV non-fullerene acceptors
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2781
_journal_paper_doi               10.1039/C7TC00263G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C62 H62 N2 O4 S4'
_chemical_formula_weight         1027.37
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-13 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.575(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.251(3)
_cell_length_b                   20.123(8)
_cell_length_c                   21.102(9)
_cell_measurement_reflns_used    271
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2
_cell_volume                     2649(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_unetI/netI     0.2147
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.586
_diffrn_reflns_theta_max         24.586
_diffrn_reflns_theta_min         1.400
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2448
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1699
_reflns_number_total             4356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00263g2.cif
_cod_data_source_block           z07082016_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236705
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              24262
_shelx_hkl_checksum              11754