Facile-Effective Hole-Transporting Materials Based on Dibenzo[a,c]carbazole: The Key Role of Linkage Position to Photovoltaic Performance of Perovskite Solar Cells
Liu, Fan; Wu, Fei; Ling, Weidong; Tu, Zongxiao; Zhang, Jianqi; Wei, Zhixiang; Zhu, Linna; Li, Qianqian; Li, Zhen; ACS Energy Letters 4 (2019) 2514–; doi:10.1021/acsenergylett.9b01539

data_4515172
_publ_section_title
;
 Facile-Effective Hole-Transporting Materials Based on
 Dibenzo[a,c]carbazole: The Key Role of Linkage Position to Photovoltaic
 Performance of Perovskite Solar Cells
;
_journal_issue                   10
_journal_name_full               'ACS Energy Letters'
_journal_page_first              2514
_journal_paper_doi               10.1021/acsenergylett.9b01539
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C21 H15 N'
_chemical_formula_weight         281.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.362(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.823(5)
_cell_length_b                   10.2507(19)
_cell_length_c                   11.275(2)
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.72
_cell_volume                     2791.3(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.530
_diffrn_measured_fraction_theta_max 0.530
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.530
_diffrn_reflns_Laue_measured_fraction_max 0.530
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12545
_diffrn_reflns_point_group_measured_fraction_full 0.520
_diffrn_reflns_point_group_measured_fraction_max 0.520
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details
; 
 Flack x determined using 889 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   5.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0396P)^2^+0.6926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.511
_reflns_Friedel_fraction_max     0.511
_reflns_number_gt                2036
_reflns_number_total             2552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nz9b01539_si_002.cif
_cod_data_source_block           mo_181023B_0m
_cod_original_cell_volume        2791.4(9)
_cod_database_code               4515172
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              92885
_shelx_hkl_checksum              2076