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_7063363
_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         'C H2 Cl2, C42 H26 N2 O'
_chemical_formula_sum            'C43 H28 Cl2 N2 O'
_chemical_formula_weight         659.57
_chemical_name_systematic        GBY-343
_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'
_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                90
_cell_angle_beta                 91.951(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.232(2)
_cell_length_b                   23.274(5)
_cell_length_c                   15.821(4)
_cell_measurement_reflns_used    7611
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.47
_cell_measurement_theta_min      2.52
_cell_volume                     3397.4(13)
_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 1.000
_diffrn_measured_fraction_theta_max 0.978
_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  0.1443
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            111037
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.706
_diffrn_reflns_theta_min         1.557
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4384
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1452 before and 0.0902 after correction.
The Ratio of minimum to maximum transmission is 0.5879.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0677P)^2^+2.2577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4149
_reflns_number_total             8601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02547d2.cif
_cod_data_source_block           gby343
_cod_depositor_comments
'Adding full bibliography for 7063363--7063364.cif.'
_cod_original_cell_volume        3397.4(14)
_cod_database_code               7063363
_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
2.a Secondary CH2 refined with riding coordinates:
 C01C(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B)
;
_shelx_res_checksum              2228
_shelx_hkl_checksum              8191
_olex2_submission_original_sample_id GBY-343
_olex2_submission_special_instructions 'No special instructions were received'