Molecular Design, Device Function and Surface Potential of Zwitterionic Electron Injection Layers
Huaping Li; Yunhua Xu; Corey V. Hoven; Chunzeng Li; Jung Hwa Seo; Guillermo C. Bazan; Journal of the American Chemical Society 131 (2009) 8903–8912; doi:10.1021/ja9018836

data_4104598
_publ_section_title
;
 Molecular Design, Device Function and Surface Potential of Zwitterionic
 Electron Injection Layers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8903
_journal_page_last               8912
_journal_paper_doi               10.1021/ja9018836
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C13 H19 B N8 O2'
_chemical_formula_weight         330.17
_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                90.00
_cell_angle_beta                 92.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.753(6)
_cell_length_b                   22.44(2)
_cell_length_c                   10.447(9)
_cell_measurement_temperature    150(2)
_cell_volume                     1582(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'omega scan'
_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  0.5563
_diffrn_reflns_av_sigmaI/netI    0.7557
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7443
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.280
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.4703
_refine_ls_R_factor_gt           0.1622
_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^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2701
_refine_ls_wR_factor_ref         0.4084
_reflns_number_gt                538
_reflns_number_total             2738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9018836_si_002.cif
_cod_data_source_block           li5
_cod_database_code               4104598