2,6-Bis[2-(4-pentylphenyl)vinyl]anthracene: A Stable and High Charge Mobility Organic Semiconductor with Densely Packed Crystal Structure
Hong Meng; Fangping Sun; Marc B. Goldfinger; Feng Gao; David J. Londono; Will J. Marshal; Greg S. Blackman; Kerwin D. Dobbs; Dalen E. Keys; Journal of the American Chemical Society 128 (2006) 9304–9305; doi:10.1021/ja062683+

data_4110731
_publ_section_title
;
 2,6-Bis[2-(4-pentylphenyl)vinyl]anthracene: A Stable and High Charge
 Mobility Organic Semiconductor with Densely Packed Crystal Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9304
_journal_page_last               9305
_journal_paper_doi               10.1021/ja062683+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C40 H42'
_chemical_formula_weight         522.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.395(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   67.66(6)
_cell_length_b                   7.230(5)
_cell_length_c                   5.848(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2860(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.2335
_diffrn_reflns_av_sigmaI/netI    0.2562
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8056
_diffrn_reflns_theta_full        24.47
_diffrn_reflns_theta_max         24.47
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.2774
_refine_ls_R_factor_gt           0.1048
_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^)+(0.0905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.3474
_reflns_number_gt                669
_reflns_number_total             2355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062683si20060417_054237.cif
_cod_data_source_block           04315
_cod_database_code               4110731