Aryl−Perfluoroaryl Substituted Tetracene: Induction of Face-to-Face π−π Stacking and Enhancement of Charge Carrier Properties
Okamoto, Toshihiro; Nakahara, Katsumasa; Saeki, Akinori; Seki, Shu; Oh, Joon Hak; Akkerman, Hylke B.; Bao, Zhenan; Matsuo, Yutaka; Chemistry of Materials 23 (2011) 1646–; doi:10.1021/cm200356y

data_4000756
_publ_section_title
;
 Aryl&#x2212;Perfluoroaryl Substituted Tetracene: Induction of
 Face-to-Face \p&#x2212;\p Stacking and Enhancement of Charge Carrier
 Properties
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1646
_journal_paper_doi               10.1021/cm200356y
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'C30 H15 F5 '
_chemical_formula_sum            'C30 H15 F5'
_chemical_formula_weight         470.44
_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'
_audit_creation_date             2010-03-03
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                76.874(5)
_cell_angle_beta                 75.870(5)
_cell_angle_gamma                74.923(5)
_cell_formula_units_Z            2
_cell_length_a                   7.03676(13)
_cell_length_b                   11.5431(2)
_cell_length_c                   13.8379(10)
_cell_measurement_reflns_used    10331
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.0
_cell_volume                     1036.28(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12400
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3717
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.3896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                3133
_reflns_number_total             3717
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm200356y_si_001.cif
_cod_data_source_block           FPPT
_cod_original_cell_volume        1036.28(8)
_cod_original_formula_sum        'C30 H15 F5 '
_cod_database_code               4000756