Arylpyrrolylidene-indanones as readily synthesised photoswitches offering dual- and single-colour fluorescence toggling with nearly quantitative <i>E</i>/<i>Z</i> isomerisation under visible light.
Bera, Satyajit; Bhunia, Supriya; Dolai, Anirban; Box, Sk Majid; Das, Arpan; Samanta, Subhas; Chemical science 16 (2025) 16196–16204; doi:10.1039/d5sc04551g

data_1575309
_publ_section_title
;
 Arylpyrrolylidene-indanones as readily synthesised photoswitches offering
 dual- and single-colour fluorescence toggling with nearly quantitative
 <i>E</i>/<i>Z</i> isomerisation under visible light.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              16196
_journal_page_last               16204
_journal_paper_doi               10.1039/d5sc04551g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C33 H25 N O2'
_chemical_formula_sum            'C33 H25 N O2'
_chemical_formula_weight         467.54
_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             2024-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.318(5)
_cell_angle_beta                 104.698(5)
_cell_angle_gamma                109.450(5)
_cell_formula_units_Z            24
_cell_length_a                   10.405(2)
_cell_length_b                   11.265(2)
_cell_length_c                   11.901(2)
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      67.01
_cell_measurement_theta_min      7.88
_cell_volume                     1194.1(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130.0
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25838
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.167
_diffrn_reflns_theta_min         10.211
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.123(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0801
_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^)+(0.1833P)^2^+0.2574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4186
_reflns_number_total             4411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04551g2.cif
_cod_data_source_block           sb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575309.cif.
;
_cod_database_code               1575309
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C10(H10), C33(H33), C12(H12), C19(H19), C9(H9), C4(H4),
 C23(H23), C29(H29), C32(H32), C3(H3), C31(H31), C25(H25), C27(H27), C6(H6),
 C30(H30), C16(H16), C17(H17), C24(H24), C18(H18), C26(H26)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_shelx_res_checksum              40768
_olex2_submission_special_instructions 'No special instructions were received'