Charge transfer alteration and white light emission in photochromic triphenylamine-norbornadiene-triazine switch
Upadhyay, Manoj; Deka, Raktim; Ray, Debdas; Chemical Communications 61 (2025) 9674–9677; doi:10.1039/D5CC01970B

data_7134617
_publ_section_title
;
 Charge transfer alteration and white light emission in photochromic
 triphenylamine-norbornadiene-triazine switch
;
_journal_issue                   53
_journal_name_full               'Chemical Communications'
_journal_page_first              9674
_journal_page_last               9677
_journal_paper_doi               10.1039/D5CC01970B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C46 H34 N4'
_chemical_formula_sum            'C46 H35 N4'
_chemical_formula_weight         643.78
_chemical_name_common            TPNTZ
_chemical_name_systematic
4-(3-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)bicyclo[2.2.1]hepta-2,5-dien-2-yl)-N,N-diphenylaniline
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-07 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.885(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.526(6)
_cell_length_b                   6.0518(11)
_cell_length_c                   34.924(7)
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    277.00
_cell_measurement_theta_max      27.035
_cell_measurement_theta_min      2.334
_cell_volume                     7293(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      277.0
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            41756
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_min         2.334
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1593 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.6508.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0888
_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^)+(0.1774P)^2^+9.9200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2543
_refine_ls_wR_factor_ref         0.3663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3225
_reflns_number_total             7801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01970b2.cif
_cod_data_source_block           tpntz
_cod_depositor_comments          'Adding full bibliography for 7134617.cif.'
_cod_database_code               7134617
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C46(H46), C30(H30), C40(H40), C27(H27), C42(H42), C31(H31),
 C39(H39), C13(H13), C12(H12), C36(H36), C21(H21), C25(H25), C45(H45), C38(H38),
  C44(H44), C43(H43), C24(H24), C9(H9), C37(H37), C10(H10), C23(H23), C22(H22),
 C19(H19), C15(H15), C4(H4), C17(H17), C5(H5), C16(H16), C18(H18)
;
_shelx_res_checksum              35734
_shelx_hkl_checksum              3156
_shelx_fab_checksum              31126
_olex2_submission_special_instructions 'No special instructions were received'