Mechanical-force-induced thermochromic-to-photochromic conversion of a coupled Schiff base hinged via a biphenyl moiety
Omasa, Koichiro; Yoshikawa, Isao; Houjou, Hirohiko; CrystEngComm 27 (2025) 468–473; doi:10.1039/D4CE01027B

data_7249689
_publ_section_title
;
 Mechanical-force-induced thermochromic-to-photochromic conversion of a
 coupled Schiff base hinged via a biphenyl moiety
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              468
_journal_page_last               473
_journal_paper_doi               10.1039/D4CE01027B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C25 H18 N2 O'
_chemical_formula_sum            'C25 H18 N2 O'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2024-05-29 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
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_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.811
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_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_number            9857
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         72.624
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_diffrn_source                   'rotating anode X-ray generator'
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;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, hexane'
_exptl_crystal_size_max          0.400
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_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0745P)^2^+0.6604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3352
_reflns_number_total             3501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01027b2.cif
_cod_data_source_block           Ph
_cod_depositor_comments
'Adding full bibliography for 7249688--7249689.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249689
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              175
_shelx_hkl_checksum              94377