Mechanochromism and aggregation-induced emission directed by donor strength in quinoxaline-based D–A molecules with application in latent fingerprinting and inkless writing
Kumar, Surendra; Srivastava, Ankit Kumar; Kushwaha, Ashish Kumar; Kumar, Anjani; Singh, Roop Shikha; New Journal of Chemistry 49 (2025) 17300–17312; doi:10.1039/D5NJ02578H

data_7063992
_publ_section_title
;
 Mechanochromism and aggregation-induced emission directed by donor
 strength in quinoxaline-based D--A molecules with application in latent
 fingerprinting and inkless writing
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17300
_journal_page_last               17312
_journal_paper_doi               10.1039/D5NJ02578H
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C50.25 H35.25 N4 O'
_chemical_formula_sum            'C50.25 H35.25 N4 O'
_chemical_formula_weight         711.07
_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     dual
_audit_creation_date             2024-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-07 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.348(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7041(5)
_cell_length_b                   7.4689(2)
_cell_length_c                   35.5426(10)
_cell_measurement_reflns_used    17887
_cell_measurement_temperature    294.7(8)
_cell_measurement_theta_max      24.8020
_cell_measurement_theta_min      2.6610
_cell_volume                     3903.3(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.7(8)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -78.00  13.00   0.50   26.09    --  -11.14 -67.00 -23.00  182
  2  \w    -58.00 -15.00   0.50   26.09    --   11.77 -83.00 100.00   86
  3  \w    -25.00  15.00   0.50   26.09    --   11.77 -72.00-150.00   80
  4  \w    -25.00  23.00   0.50   26.09    --  -11.14 -99.00  60.00   96
  5  \w    -79.00   5.00   0.50   26.09    --  -11.14 -19.00 -30.00  168
  6  \w     -6.00  19.00   0.50   26.09    --  -11.14 -99.00  30.00   50
  7  \w    -68.00 -43.00   0.50   26.09    --  -11.14 -38.00 -30.00   50
  8  \w     -5.00  23.00   0.50   26.09    --  -11.14 -99.00 -90.00   56
  9  \w    -25.00   1.00   0.50   26.09    --  -11.14 -38.00 -30.00   52
 10  \w    -20.00   5.00   0.50   26.09    --  -11.14 -99.00 150.00   50
 11  \w     -7.00  55.00   0.50   26.09    --  -11.14  38.00-150.00  124
 12  \w    -22.00  35.00   0.50   26.09    --   11.77 -99.00-150.00  114
 13  \w     21.00  46.00   0.50   26.09    --   11.77-125.00-180.00   50
 14  \w    -41.00  -2.00   0.50   26.09    --   11.77 -19.00  90.00   78
 15  \w     14.00  39.00   0.50   26.09    --   11.77-125.00-150.00   50
 16  \w     35.00  60.00   0.50   26.09    --   11.77-125.00 -60.00   50
 17  \w     23.00  78.00   0.50   26.09    --   11.77  38.00  90.00  110
 18  \w    -56.00   4.00   0.50   26.09    --   11.77 -19.00 -60.00  120
 19  \w    -11.00  14.00   0.50   26.09    --   11.77 -83.00 100.00   50
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034651000
_diffrn_orient_matrix_UB_12      0.0528178000
_diffrn_orient_matrix_UB_13      0.0165382000
_diffrn_orient_matrix_UB_21      -0.0385022000
_diffrn_orient_matrix_UB_22      0.0502401000
_diffrn_orient_matrix_UB_23      -0.0058124000
_diffrn_orient_matrix_UB_31      -0.0288395000
_diffrn_orient_matrix_UB_32      -0.0608489000
_diffrn_orient_matrix_UB_33      0.0095512000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            47699
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.118
_diffrn_reflns_theta_min         2.671
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.83a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull yellowish black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             1491
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1154P)^2^+0.1679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4378
_reflns_number_total             8255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02578h2.cif
_cod_data_source_block           tpa-f_autored
_cod_depositor_comments          'Adding full bibliography for 7063992.cif.'
_cod_database_code               7063992
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N '
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C25(0.75) H25(0.75) C1(0.75) H1(0.75) C49(0.75) H49(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C39(H39), C13(H13), C21(H21), C20(H20), C35(H35),
 C38(H38), C9(H9), C10(H10), C23(H23), C6(H6), C36(H36), C29(H29), C33(H33),
 C27(H27), C7(H7), C24(H24), C3(H3), C4(H4), C30(H30), C31(H31), C25(H25),
 C32(H32), C47(H47), C1(H1), C45(H45), C26(H26), C51(H51), C41(H41), C48(H48),
 C49(H49), C44(H44), C50(H50), C43(H43), C42(H42)
;
_shelx_res_checksum              97046
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.896