Bright, Color-Tunable Fluorescent Dyes in the Visible-Near-Infrared Region
Keitaro Umezawa; Yuki Nakamura; Hiroshi Makino; Daniel Citterio; Koji Suzuki; Journal of the American Chemical Society 130 (2008) 1550–1551; doi:10.1021/ja077756j

data_4107381
_publ_contact_author_address
;
Department of Applied Chemistry
Faculty of Science and Technology
Keio University
3-14-1 Hiyoshi Kohoku-ku
Yokohama 223-8522
Japan
;
_publ_contact_author_email       ' Suzuki@applc.keio.ac.jp '
_publ_contact_author_fax         ' (81)45 566 1566 '
_publ_contact_author_name        ' Prof. Koji Suzuki '
_publ_contact_author_phone       ' (81)45 566 1568 '
_publ_section_title
;
 Bright, Color-Tunable Fluorescent Dyes in the Visible-Near-Infrared
 Region
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1550
_journal_page_last               1551
_journal_paper_doi               10.1021/ja077756j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C28 H18 B F5 N2 O4 '
_chemical_formula_sum            'C28 H18 B F5 N2 O4'
_chemical_formula_weight         552.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Aug  3 19:41:35 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                92.00(3)
_cell_angle_beta                 106.85(3)
_cell_angle_gamma                92.01(2)
_cell_formula_units_Z            2
_cell_length_a                   9.644(3)
_cell_length_b                   13.419(4)
_cell_length_c                   9.634(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      15.4
_cell_volume                     1191.2(7)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.189
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6612
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.08
_refine_ls_extinction_coef       0.0327
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     362
_refine_ls_number_reflns         2423
_refine_ls_R_factor_gt           0.129
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.436
_reflns_number_gt                2423
_reflns_number_total             5460
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja077756j-file001.cif
_cod_data_source_block           ColorFL_K-4
_cod_original_cell_volume        1191.2(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H18 B F5 N2 O4 '
_cod_database_code               4107381