An ESIPT fluorescent dye based on HBI with high quantum yield and large Stokes shift for selective detection of Cys
Zhang, Ying; Wang, Jun-Hao; Zheng, Wenjie; Chen, Tianfeng; Tong, Qing-Xiao; Li, Dan; J. Mater. Chem. B 2 (2014) 4159–; doi:10.1039/C4TB00190G

data_7235869
_publ_section_title
;
 An ESIPT fluorescent dye based on HBI with high quantum yield and large
 Stokes shift for selective detection of Cys
;
_journal_issue                   26
_journal_name_full               'J. Mater. Chem. B'
_journal_page_first              4159
_journal_paper_doi               10.1039/C4TB00190G
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C51 H36 Cl2 N4 O2'
_chemical_formula_weight         807.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.449(7)
_cell_angle_beta                 85.384(7)
_cell_angle_gamma                72.203(7)
_cell_formula_units_Z            2
_cell_length_a                   12.0614(10)
_cell_length_b                   12.2502(10)
_cell_length_c                   14.7645(13)
_cell_measurement_reflns_used    6314
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.5020
_cell_measurement_theta_min      3.7800
_cell_volume                     2069.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14791
_diffrn_reflns_theta_full        73.77
_diffrn_reflns_theta_max         73.77
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.7289
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2514
_refine_ls_wR_factor_ref         0.2817
_reflns_number_gt                6457
_reflns_number_total             8119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4tb00190g2.cif
_cod_data_source_block           exp_1091
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7235869