Effect of <i>para</i>-aryl-substituted <i>N</i>-phenyl groups on the photophysical properties of highly fluorescent dibenzo[<i>c</i>,<i>g</i>]carbazole-based chromophores.
Kong, Minwoo; Lee, Ji Hye; Park, Heekyung; Hwang, Hyonseok; Lee, Junseong; Park, Jun Hui; Park, Myung Hwan; Kang, Houng; RSC advances 16 (2026) 5887–5893; doi:10.1039/d5ra09166g

data_7251746
_publ_section_title
;
 Effect of <i>para</i>-aryl-substituted <i>N</i>-phenyl groups on the
 photophysical properties of highly fluorescent
 dibenzo[<i>c</i>,<i>g</i>]carbazole-based chromophores.
;
_journal_issue                   7
_journal_name_full               'RSC advances'
_journal_page_first              5887
_journal_page_last               5893
_journal_paper_doi               10.1039/d5ra09166g
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C36 H23 N'
_chemical_formula_sum            'C36 H23 N'
_chemical_formula_weight         469.55
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-02 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                87.622(3)
_cell_angle_beta                 87.637(2)
_cell_angle_gamma                87.759(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5517(3)
_cell_length_b                   12.5730(5)
_cell_length_c                   12.5911(4)
_cell_measurement_reflns_used    6061
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.355
_cell_measurement_theta_min      2.247
_cell_volume                     1192.61(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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  0.0818
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16336
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.536
_diffrn_reflns_theta_min         1.620
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0942 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.8677.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2251
_reflns_number_total             4405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra09166g2.cif
_cod_data_source_block           pmh13-4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7251746
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.989
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C21, C22A, C23A, C24A, C25A, C26A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C36A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C22A)
\\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: C22A(0.5) H21A(0.5) C23A(0.5) H22A(0.5) C24A(0.5) C25A(0.5)
 H24A(0.5) C26A(0.5) H25A(0.5) C27A(0.5) C28A(0.5) H27A(0.5) C29A(0.5)
 H28A(0.5) C30A(0.5) H29A(0.5) C31A(0.5) C32A(0.5) H31A(0.5) C33A(0.5)
 H32A(0.5) C34A(0.5) H33A(0.5) C35A(0.5) H34A(0.5) C36A(0.5) C29(0.5) H29(0.5)
 C34(0.5) H34(0.5) C22(0.5) H22(0.5) C31(0.5) C23(0.5) H23(0.5) C36(0.5)
 C24(0.5) C30(0.5) H30(0.5) C25(0.5) H25(0.5) C32(0.5) H32(0.5) C26(0.5)
 H26(0.5) C35(0.5) H35(0.5) C27(0.5) C28(0.5) H28(0.5) C33(0.5) H33(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C22A(H21A), C23A(H22A), C25A(H24A), C26A(H25A),
 C28A(H27A), C29A(H28A), C30A(H29A), C32A(H31A), C33A(H32A), C34A(H33A),
 C35A(H34A), C29(H29), C34(H34), C22(H22), C23(H23), C30(H30), C25(H25),
 C32(H32), C26(H26), C35(H35), C28(H28), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'