The synthesis, crystal structure and charge-transport properties of hexacene.
Watanabe, Motonori; Chang, Yuan Jay; Liu, Shun-Wei; Chao, Ting-Han; Goto, Kenta; Islam, Md Minarul; Yuan, Chih-Hsien; Tao, Yu-Tai; Shinmyozu, Teruo; Chow, Tahsin J.; Nature chemistry 4 (2012) 574–578; doi:10.1038/nchem.1381

data_1508212
_publ_section_title
;
 The synthesis, crystal structure and charge-transport properties of
 hexacene.
;
_journal_issue                   7
_journal_name_full               'Nature chemistry'
_journal_page_first              574
_journal_page_last               578
_journal_paper_doi               10.1038/nchem.1381
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety         'C26 H16'
_chemical_formula_sum            'C26 H16'
_chemical_formula_weight         328.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                98.66(4)
_cell_angle_beta                 91.16(4)
_cell_angle_gamma                95.71(4)
_cell_formula_units_Z            2
_cell_length_a                   6.292(4)
_cell_length_b                   7.673(4)
_cell_length_c                   16.424(8)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      5.46
_cell_volume                     779.5(8)
_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, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.1764
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10405
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             344.00
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.633
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0057P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                430
_reflns_number_total             2763
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            nchem.1381-s2.cif
_cod_data_source_block           Hexacene
_cod_original_cell_volume        779.5(7)
_cod_database_code               1508212