Stepwise Functionalization-Induced Molecular Tweak Unveiling Multi-Level Thermochromic Data Encryption and Fingerprint Monitoring System
Barman, Debika; Parui, Retwik; Iyer, Parameswar Krishnan; Chemical Science  (2026) –; doi:10.1039/D5SC08281A

data_1576714
_publ_section_title
;
 Stepwise functionalization-induced molecular tweak unveiling multi-level
 thermochromic data encryption and fingerprint monitoring system.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              8218
_journal_page_last               8228
_journal_paper_doi               10.1039/d5sc08281a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '0.11(C27 H15 N3 S2)'
_chemical_formula_sum            'C2.88 H1.6 N0.32 S0.213'
_chemical_formula_weight         47.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_atom_sites_solution_primary     direct
_audit_creation_date             2024-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2025-05-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            75
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_cell_length_b                   13.5089(10)
_cell_length_c                   23.0981(17)
_cell_measurement_reflns_used    9316
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.24
_cell_volume                     4593.0(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            103689
_diffrn_reflns_theta_full        25.0615
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.2886
_exptl_crystal_description       Block
_exptl_crystal_F_000             1842.5837
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_refine_diff_density_min         -0.5093
_refine_diff_density_rms         0.1551
_refine_ls_d_res_high            0.8389
_refine_ls_d_res_low             12.5034
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.0070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3805
_refine_ls_wR_factor_ref         0.3968
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -13
_reflns_number_gt                6282
_reflns_number_total             8127
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc08281a2.cif
_cod_data_source_block           p-TPy_THACN01_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576714--1576715.cif.'
_cod_database_code               1576714
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00H(H00H), C00K(H00K), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00V(H00V), C010(H010), C012(H012), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01S(H01S), C01U(H01U)
;