1,4-Dihydropyrrolo[3,2-<i>b</i>]pyrrole modified with dibenzoxazepine: a highly efficient core for charge-transfer-based OLED emitters.
Górski, Krzysztof; Shelton, Steve; Lingagouder, Jaijanarthanan; Data, Przemyslaw; Jacquemin, Denis; Gryko, Daniel T.; Chemical science 16 (2025) 5223–5233; doi:10.1039/d4sc04272g

data_1573891
_publ_section_title
;
 1,4-Dihydropyrrolo[3,2-<i>b</i>]pyrrole modified with dibenzoxazepine: a
 highly efficient core for charge-transfer-based OLED emitters.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              5223
_journal_page_last               5233
_journal_paper_doi               10.1039/d4sc04272g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C38 H26 F8 N2 O2'
_chemical_formula_sum            'C38 H26 F8 N2 O2'
_chemical_formula_weight         694.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-06-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                87.466(2)
_cell_angle_beta                 62.402(2)
_cell_angle_gamma                89.609(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4208(3)
_cell_length_b                   9.8930(3)
_cell_length_c                   9.9488(3)
_cell_measurement_reflns_used    1680
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      4.47
_cell_volume                     820.83(5)
_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 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21362
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.361
_diffrn_reflns_theta_min         4.474
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.7470
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless-yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0608P)^2^+0.3215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1680
_reflns_number_total             2927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04272g2.cif
_cod_data_source_block           KGO0172_2a_0m
_cod_depositor_comments          'Adding full bibliography for 1573891.cif.'
_cod_database_code               1573891
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.886
_shelxl_version_number           2014-3
_shelx_res_checksum              73939