Hydrophobic evaporable fullerene indanone ketone with low sublimation temperature and amorphous morphology for inverted perovskite solar cells.
Zhai, Yong-Chang; Yamanaka, Koki; Yu, Chu-Yang; Wang, Jun-Zhuo; Zheng, Xue-Lin; Huda, Miftakhul; Imai, Naoyuki; Igarashi, Takeshi; Aoyagi, Shinobu; Matsuo, Yutaka; Chemical communications (Cambridge, England) 60 (2024) 9420–9423; doi:10.1039/d4cc02996h

data_7133498
_publ_section_title
;
 Hydrophobic evaporable fullerene indanone ketone with low sublimation
 temperature and amorphous morphology for inverted perovskite solar cells.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9420
_journal_page_last               9423
_journal_paper_doi               10.1039/d4cc02996h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C68 H3 F3 O'
_chemical_formula_weight         892.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-20 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.496(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3452(8)
_cell_length_b                   10.0730(4)
_cell_length_c                   19.9427(7)
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9370
_cell_measurement_theta_min      1.9960
_cell_volume                     3484.2(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'EIGER2 16M Xe'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.991
_diffrn_source                   'SPring-8 BL41XU'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10860
_refine_ls_number_restraints     1557
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1788P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2959
_refine_ls_wR_factor_ref         0.3127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3639
_reflns_number_total             10860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02996h2.cif
_cod_data_source_block           CF3-FIDO_sq5
_cod_depositor_comments          'Adding full bibliography for 7133498.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7133498
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              37240
_shelx_hkl_checksum              57260
_shelx_fab_checksum              59009