Boron–nitrogen substituted dihydroindeno[1,2-b]fluorene derivatives as acceptors in organic solar cells
Morgan, Matthew M.; Nazari, Maryam; Pickl, Thomas; Rautiainen, J. Mikko; Tuononen, Heikki M.; Piers, Warren E.; Welch, Gregory C.; Gelfand, Benjamin S.; Chemical Communications  (2019) –; doi:10.1039/C9CC05103A

data_7124074
_publ_section_title
;
 Boron--nitrogen substituted dihydroindeno[1,2-b]fluorene derivatives as
 acceptors in organic solar cells
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05103A
_journal_year                    2019
_chemical_formula_moiety         'C24 H26 B2 N2 Cl4'
_chemical_formula_sum            'C24 H26 B2 Cl4 N2'
_chemical_formula_weight         505.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-28 deposited with the CCDC.    2019-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.380(7)
_cell_angle_beta                 94.987(7)
_cell_angle_gamma                108.870(6)
_cell_formula_units_Z            1
_cell_length_a                   5.8598(9)
_cell_length_b                   6.8679(10)
_cell_length_c                   17.032(3)
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.45
_cell_volume                     644.38(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.8 (Spasyuk, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6197
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
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_diffrn_reflns_theta_max         27.642
_diffrn_reflns_theta_min         3.612
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             262
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_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2914
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_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0804
_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^)+(0.1123P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1857
_reflns_number_total             2914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05103a2.cif
_cod_data_source_block           MM180208_0m
_cod_original_cell_volume        644.37(17)
_cod_database_code               7124074
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              41903