Unsymmetrical Dendrimers as Highly Efficient Light-Emitting Materials: Synthesis, Photophysics, and Electroluminescence
Zhang, Hengjun; Xu, Xinjun; Qiu, Wenfeng; Qi, Ting; Gao, Xike; Liu, Ying; Lu, Kun; Du, Chunyan; Yu, Gui; Liu, Yunqi; Journal of Physical Chemistry C 112 (2008) 13258–; doi:10.1021/jp801613v

data_1504393
_publ_section_title
;
 Unsymmetrical Dendrimers as Highly Efficient Light-Emitting Materials:
 Synthesis, Photophysics, and Electroluminescence
;
_journal_issue                   34
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              13258
_journal_paper_doi               10.1021/jp801613v
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C56 H34 S2'
_chemical_formula_sum            'C56 H34 S2'
_chemical_formula_weight         770.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                79.217(6)
_cell_angle_beta                 77.259(6)
_cell_angle_gamma                75.312(6)
_cell_formula_units_Z            2
_cell_length_a                   11.3233(15)
_cell_length_b                   12.0860(17)
_cell_length_c                   15.497(2)
_cell_measurement_reflns_used    5568
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     1981.6(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25183
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.9463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_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^+0.1140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                7463
_reflns_number_total             9426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp801613v-file002.cif
_cod_data_source_block           3
_cod_database_code               1504393