Designing novel benzofuran derived AIE-probes: dual-mode fluorescence turn-off and naked-eye color change for hydrazine detection
Yashwantrao, Gauravi; Tripathi, Anjali; Seth, Saona; Badani, Purav; Saha, Satyajit; New Journal of Chemistry 48 (2024) 14586–14594; doi:10.1039/D4NJ02547D

data_7063364
_publ_section_title
;
 Designing novel benzofuran derived AIE-probes: dual-mode fluorescence
 turn-off and naked-eye color change for hydrazine detection
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14586
_journal_page_last               14594
_journal_paper_doi               10.1039/D4NJ02547D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C22 H19 N3 O'
_chemical_formula_sum            'C22 H19 N3 O'
_chemical_formula_weight         341.40
_chemical_name_systematic        GBY314
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-12
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2024-04-13 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                70.707(11)
_cell_angle_beta                 81.349(12)
_cell_angle_gamma                82.089(12)
_cell_formula_units_Z            2
_cell_length_a                   9.670(4)
_cell_length_b                   9.892(4)
_cell_length_c                   9.990(4)
_cell_measurement_reflns_used    1557
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.87
_cell_volume                     887.7(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.866
_diffrn_reflns_theta_min         2.140
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1033 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.8454.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       cube
_exptl_crystal_F_000             360
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0821P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1975
_reflns_number_total             4589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02547d2.cif
_cod_data_source_block           GBY314
_cod_depositor_comments
'Adding full bibliography for 7063363--7063364.cif.'
_cod_database_code               7063364
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C12(H12), C14(H14), C15(H15), C2(H2), C6(H6), C5(H5), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              11759
_shelx_hkl_checksum              51388
_olex2_submission_special_instructions 'No special instructions were received'