Phenyl selenoxide functionalized TPA/TPE π-conjugated imidazo[1,2-<i>a</i>]pyridine: a fluorescent probe for the selective detection of water in organic solvents.
Issac, Jerome; Priyadharsan, R. Rameshbabu; Chidambaranathan, Kamalanathan; Karthikeyan, Subramanian; Moon, Dohyun; Anthony, Savarimuthu Philip; Madhu, Vedichi; RSC advances 15 (2025) 44205–44212; doi:10.1039/d5ra07283b

data_7251374
_publ_section_title
;
 Phenyl selenoxide functionalized TPA/TPE &#x3c0;-conjugated
 imidazo[1,2-<i>a</i>]pyridine: a fluorescent probe for the selective
 detection of water in organic solvents.
;
_journal_issue                   52
_journal_name_full               'RSC advances'
_journal_page_first              44205
_journal_page_last               44212
_journal_paper_doi               10.1039/d5ra07283b
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C39 H28 N2 Se'
_chemical_formula_sum            'C39 H28 N2 Se'
_chemical_formula_weight         603.59
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-25 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.967(2)
_cell_length_b                   26.809(5)
_cell_length_c                   9.828(2)
_cell_measurement_reflns_used    84509
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      30.000
_cell_measurement_theta_min      0.361
_cell_volume                     2871.5(10)
_computing_cell_refinement       '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL BL2D-SMDC Program</i>(Shin et.al, 2016)'
_computing_data_reduction        '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>DIAMOND 4</i>(Putx&Brandenburg, 2014)'
_computing_publication_material  '<i>publCIF</i>(Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL-2018</i>(Sheldrick, 2018)'
_computing_structure_solution    '<i>SHELXT-2018</i>(Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.656
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack</i>(Otwinowski et.al,2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0500P)^2^+1.6188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6085
_reflns_number_total             7258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra07283b2.cif
_cod_data_source_block           SPA1063
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251374
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              66278