Superstructure-induced enhancement of solid-state triphenylacrylonitrile photochromism <i>via</i> a macrocycle-mediated blocking strategy.
Li, Meng-Hao; Hui, Hui; Wang, Yan; Yang, Ying-Wei; Chemical science 17 (2026) 5745–5757; doi:10.1039/d5sc08539j

data_1576894
_publ_section_title
;
 Superstructure-induced enhancement of solid-state triphenylacrylonitrile
 photochromism <i>via</i> a macrocycle-mediated blocking strategy.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              5745
_journal_page_last               5757
_journal_paper_doi               10.1039/d5sc08539j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C48 H32 N2, C H Cl3'
_chemical_formula_sum            'C49 H33 Cl3 N2'
_chemical_formula_weight         756.12
_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     iterative
_audit_creation_date             2023-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-09-24 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.24260(10)
_cell_length_b                   43.0831(5)
_cell_length_c                   19.3643(2)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      54.68
_cell_measurement_theta_min      54.68
_cell_volume                     7698.15(15)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.662
_diffrn_reflns_theta_min         2.051
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         15942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0200P)^2^+22.7781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13873
_reflns_number_total             15942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08539j2.cif
_cod_data_source_block           TPAN_Ph
_cod_database_code               1576894
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.930
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C02W(H02W), C02X(H02X)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00K(H00K), C00N(H00N), C00Q(H00Q), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C016(H016), C017(H017), C01I(H01I),
 C01M(H01M), C01R(H01R), C01S(H01S), C01U(H01U), C027(H027), C028(H028),
 C02A(H02A), C02B(H02B), C02D(H02D), C02F(H02F), C02G(H02G), C02P(H02P),
 C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C011(H011), C015(H015), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01J(H01J), C01L(H01L), C01O(H01O), C01P(H01P),
 C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026), C029(H029), C02C(H02C),
 C02E(H02E), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L),
 C02M(H02M), C02N(H02N), C02O(H02O), C02Q(H02Q)
;
_olex2_submission_special_instructions 'No special instructions were received'