Furan fused V-shaped organic semiconducting materials with high emission and high mobility
Katsumasa Nakahara; Chikahiko Mitsui; Toshihiro Okamoto; Masakazu Yamagishi; Hiroyuki Matsui; Takanari Ueno; Yuji Tanaka; Masafumi Yano; Takeshi Matsushita; Junshi Soeda; Yuri Hirose; Hiroyasu Sato; Akihito Yamanof; Jun Takeya; Chem.Commun. 50 (2014) 5342–; doi:10.1039/C3CC47577H

data_7112629
_publ_section_title
;
 Furan fused V-shaped organic semiconducting materials with high emission
 and high mobility
;
_journal_name_full               Chem.Commun.
_journal_page_first              5342
_journal_paper_doi               10.1039/C3CC47577H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C40 H13 O'
_chemical_formula_sum            'C40 H13 O'
_chemical_formula_weight         509.54
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.9067(3)
_cell_length_b                   72.191(4)
_cell_length_c                   7.3415(4)
_cell_measurement_reflns_used    14176
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      3.06
_cell_volume                     3130.5(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.2316
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       86
_diffrn_reflns_limit_k_min       -86
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            30615
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1044.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2886
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1552
_refine_ls_shift/su_max          0.000
_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         0.3751
_reflns_number_gt                1393
_reflns_number_total             2886
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc47577h2.cif
_cod_data_source_block           C10-DNF-VW_proc2
_cod_database_code               7112629