Fluoranthene-based dopant-free hole transporting materials for efficient perovskite solar cells.
Sun, Xianglang; Xue, Qifan; Zhu, Zonglong; Xiao, Qi; Jiang, Kui; Yip, Hin-Lap; Yan, He; Li, Zhong'an; Chemical science 9 (2018) 2698–2704; doi:10.1039/c7sc05484j

data_1548857
_publ_section_title
;
 Fluoranthene-based dopant-free hole transporting materials for efficient
 perovskite solar cells.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2698
_journal_page_last               2704
_journal_paper_doi               10.1039/c7sc05484j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C46 H34 N4 O4'
_chemical_formula_weight         706.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-05 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.826(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1565(18)
_cell_length_b                   17.917(2)
_cell_length_c                   14.4208(18)
_cell_measurement_temperature    100(2)
_cell_volume                     3604.1(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.829
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0901P)^2^+2.4244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4605
_reflns_number_total             6686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc05484j2.cif
_cod_data_source_block           mo_170523l_0m
_cod_depositor_comments
'Adding full bibliography for 1548856--1548858.cif.'
_cod_database_code               1548857
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              62151