Molecular engineering of bis(triphenylamine)-modified fluorene luminophore for immensely enriching anisotropic force-triggered high-contrast tricolor fluorescent molecular switches library.
Chen, Zhao; Zou, Yijie; Yin, Ya; Deng, Diandian; Yang, Yue; Fan, Congbin; Pu, Shouzhi; Liu, Gang; Chemical science 16 (2025) 12293–12302; doi:10.1039/d5sc02314a

data_1574856
_publ_section_title
;
 Molecular engineering of bis(triphenylamine)-modified fluorene
 luminophore for immensely enriching anisotropic force-triggered
 high-contrast tricolor fluorescent molecular switches library.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12293
_journal_page_last               12302
_journal_paper_doi               10.1039/d5sc02314a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C62 H42 N4 O4'
_chemical_formula_sum            'C62 H42 N4 O4'
_chemical_formula_weight         906.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.9790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7964(7)
_cell_length_b                   14.8763(3)
_cell_length_c                   14.0068(4)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    272(2)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      2.22
_cell_volume                     4946.5(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      272.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61569
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.136
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1400 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.9363.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0937P)^2^+0.1625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7376
_reflns_number_total             12290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02314a2.cif
_cod_data_source_block           2_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574855--1574856.cif.'
_cod_database_code               1574856
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C55(H55), C40(H40), C37(H37), C17(H17), C15(H15), C53(H53), C22(H22),
 C42(H42), C14(H14), C21(H21), C52(H52), C43(H43), C36(H36), C25(H25), C46(H46),
  C49(H49), C33(H33), C18(H18), C35(H35), C1(H1), C24(H24), C5(H5), C48(H48),
 C58(H58), C47(H47), C8(H8), C34(H34), C12(H12), C27(H27), C31(H31), C2(H2),
 C4(H4), C59(H59), C3(H3), C60(H60), C61(H61), C11(H11), C9(H9), C28(H28),
 C29(H29), C10(H10), C30(H30)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              84197
_shelx_fab_checksum              70926
_olex2_submission_special_instructions 'No special instructions were received'