Face-on oriented self-assembled molecules with enhanced π–π stacking for highly efficient inverted perovskite solar cells on rough FTO substrates
Du, Jiajun; Chen, Jinling; Ouyang, Beilin; Sun, Anxin; Tian, Congcong; Zhuang, Rongshan; Chen, Chen; Liu, Shuo; Chen, Qianwen; Li, Ziyi; Wu, Xiling; Cai, Jingyu; Zhao, Yuyang; Li, Ran; Xue, Teng; Cen, Tiantian; Zhao, Kaibo; Chen, Chun-Chao; Energy & Environmental Science 18 (2025) 3196–3210; doi:10.1039/D4EE05849F

data_1573872
_publ_section_title
;
 Face-on oriented self-assembled molecules with enhanced \p--\p stacking
 for highly efficient inverted perovskite solar cells on rough FTO
 substrates
;
_journal_issue                   7
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              3196
_journal_page_last               3210
_journal_paper_doi               10.1039/D4EE05849F
_journal_volume                  18
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H13 N'
_chemical_formula_sum            'C18 H13 N'
_chemical_formula_weight         243.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-10 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.493(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4624(5)
_cell_length_b                   7.3908(5)
_cell_length_c                   13.2977(11)
_cell_measurement_reflns_used    3452
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      73.9520
_cell_measurement_theta_min      3.3600
_cell_volume                     622.39(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix-Arc 150'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5112
_diffrn_reflns_point_group_measured_fraction_full 0.755
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.602
_diffrn_reflns_theta_min         3.392
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(16)
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0770P)^2^+0.1156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_full    0.471
_reflns_Friedel_fraction_max     0.414
_reflns_number_gt                1584
_reflns_number_total             1869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ee05849f2.cif
_cod_data_source_block           20240819-67338-1_auto
_cod_depositor_comments
'Adding full bibliography for 1573871--1573872.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1573872
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              82446