Synthesis and photochromism of a turn-on fluorescent diarylethene having benzo[b]selenophene groups as the aryl units
Watanabe, Yoshiyuki; Kim, Sunnam; Kosumi, Daisuke; Kitagawa, Daichi; Kobatake, Seiya; Fukaminato, Tsuyoshi; Chemical Communications 61 (2025) 6304–6307; doi:10.1039/D5CC00598A

data_7134330
_publ_section_title
;
 Synthesis and photochromism of a turn-on fluorescent diarylethene having
 benzo[b]selenophene groups as the aryl units
;
_journal_issue                   34
_journal_name_full               'Chemical Communications'
_journal_page_first              6304
_journal_page_last               6307
_journal_paper_doi               10.1039/D5CC00598A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C23 H20 Se2'
_chemical_formula_sum            'C23 H20 Se2'
_chemical_formula_weight         454.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-28 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0615(2)
_cell_length_b                   11.8873(3)
_cell_length_c                   17.2354(5)
_cell_measurement_reflns_used    3515
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.5570
_cell_measurement_theta_min      3.6990
_cell_volume                     1856.54(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5263
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.396
_diffrn_reflns_theta_min         4.519
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 1069 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0604P)^2^+3.7590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_full    0.790
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                3043
_reflns_number_total             3132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00598a3.cif
_cod_data_source_block           1Ha
_cod_depositor_comments
'Adding full bibliography for 7134329--7134330.cif.'
_cod_database_code               7134330
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.154
_shelx_estimated_absorpt_t_max   0.317
_shelx_res_checksum              70852
_shelx_hkl_checksum              47247