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_1576715
_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         'C27 H15 N3 S2'
_chemical_formula_sum            'C27 H15 N3 S2'
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_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             2024-08-06
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;
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                 90.963(3)
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_cell_length_c                   19.839(2)
_cell_measurement_reflns_used    9709
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.24
_cell_volume                     2192.2(4)
_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      297.0
_diffrn_measured_fraction_theta_full 0.9858
_diffrn_measured_fraction_theta_max 0.9858
_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  0.0635
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66376
_diffrn_reflns_theta_full        29.6446
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.3499
_exptl_crystal_description       Block
_exptl_crystal_F_000             921.2918
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_refine_diff_density_min         -0.4780
_refine_diff_density_rms         0.0653
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_refine_ls_goodness_of_fit_ref   1.1354
_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+1.5061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
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_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -12
_reflns_number_gt                4738
_reflns_number_total             6107
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc08281a2.cif
_cod_data_source_block           m-TPy_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1576714--1576715.cif.'
_cod_database_code               1576715
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W)
;