An Organic White Light-Emitting Fluorophore
Youjun Yang; Mark Lowry; Corin M. Schowalter; Sayo O. Fakayode; Jorge O. Escobedo; Xiangyang Xu; Huating Zhang; Timothy J. Jensen; Frank R. Fronczek; Isiah M. Warner; Robert M. Strongin; Journal of the American Chemical Society 129 (2007) 1008–1008; doi:10.1021/ja068506q

data_4109037
_publ_section_title
;
 An Organic White Light-Emitting Fluorophore
;
_publ_section_title_footnote
;
The article is just a correction of another one previoulsy
published: J. Am. Chem. Soc. 128, 14081-14092, 2006
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1008
_journal_page_last               1008
_journal_paper_doi               10.1021/ja068506q
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C23 H14 O3, 0.5 (C H4 O)'
_chemical_formula_sum            'C23.5 H16 O3.5'
_chemical_formula_weight         354.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 100.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.876(4)
_cell_length_b                   20.129(15)
_cell_length_c                   14.512(13)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    115
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.5
_cell_volume                     1690(2)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'direct_methods (SIR, Altomare et al., 1999)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_sigmaI/netI    0.1306
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7643
_diffrn_reflns_theta_full        23.0
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       fragment
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.22
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.198
_refine_ls_R_factor_gt           0.082
_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^)+(0.0519P)^2^+1.6527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.146
_refine_ls_wR_factor_ref         0.186
_reflns_number_gt                1061
_reflns_number_total             2329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja068506qsi20061127_064142.cif
_cod_data_source_block           SNAFR-2
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C23.50 H16 O3.50'
_cod_database_code               4109037