Photochemical synthesis of carbazole-fused Blatter radicals: effective spin injection to the carbazole system
Bartos, Paulina; Szamweber, Patrycja; Camargo, Bruno; Pietrzak, Anna; Kaszyński, Piotr; Chemical Science 16 (2025) 12139–12147; doi:10.1039/D5SC01182E

data_1574736
_publ_section_title
;
 Photochemical synthesis of carbazole-fused Blatter radicals: effective
 spin injection to the carbazole system
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              12139
_journal_page_last               12147
_journal_paper_doi               10.1039/D5SC01182E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C25 H14 N4 O'
_chemical_formula_sum            'C25 H14 N4 O'
_chemical_formula_weight         386.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-09 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.652(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   23.5240(12)
_cell_length_c                   19.4019(10)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      75.8130
_cell_measurement_theta_min      4.3450
_cell_volume                     3400.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.9(7)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34713
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.758
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0924P)^2^+0.9506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4006
_reflns_number_total             5961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01182e2.cif
_cod_data_source_block           Pat_305_manual
_cod_depositor_comments
'Adding full bibliography for 1574735--1574736.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574736
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              57039