Fluorescence quenching aptitude of carbazole for the detection of nitro-aromatics: a comprehensive experimental analysis and computational studies validation.
Ahmed, Ruby; Ali, Farman; Alam, Mohammad Jane; Tameem, Mohd; Ali, Abid; Ahmad, Musheer; Khan, Mohd Adeel; RSC advances 15 (2025) 29479–29489; doi:10.1039/d5ra01611h

data_7250957
_publ_section_title
;
 Fluorescence quenching aptitude of carbazole for the detection of
 nitro-aromatics: a comprehensive experimental analysis and computational
 studies validation.
;
_journal_issue                   36
_journal_name_full               'RSC advances'
_journal_page_first              29479
_journal_page_last               29489
_journal_paper_doi               10.1039/d5ra01611h
_journal_volume                  15
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C6 H3 N3 O7, C12 H9 N'
_chemical_formula_sum            'C18 H12 N4 O7'
_chemical_formula_weight         396.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_audit_block_doi                 10.5517/ccdc.csd.cc23txzv
_audit_creation_date             2019-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-25 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8385(2)
_cell_length_b                   8.6736(3)
_cell_length_c                   27.7797(10)
_cell_measurement_reflns_used    9659
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.46
_cell_volume                     1647.74(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26508
_diffrn_reflns_theta_full        25.0451
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.9525.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.5975
_exptl_crystal_F_000             816.5154
_refine_diff_density_max         0.8052
_refine_diff_density_min         -0.4754
_refine_diff_density_rms         0.0773
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -3.2(3)
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             7.3570
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0594
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0594
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+1.8152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.999
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              32
_reflns_limit_l_min              -32
_reflns_number_gt                2716
_reflns_number_total             2901
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ra01611h2.cif
_cod_data_source_block           Fac97_0m_a
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7250957
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3a), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), N4(H4)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'