Isolation of 6,13-Dipropylpentacene and Its Tautomerization
Tamotsu Takahashi; Ken Kashima; Shi Li; Kiyohiko Nakajima; Ken-ichiro Kanno; Journal of the American Chemical Society 129 (2007) 15752–15753; doi:10.1021/ja076819v

data_4110318
_publ_section_title
;
 Isolation of 6,13-Dipropylpentacene and Its Tautomerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15752
_journal_page_last               15753
_journal_paper_doi               10.1021/ja076819v
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C28 H26 '
_chemical_formula_sum            'C28 H26'
_chemical_formula_weight         362.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.583(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.394(2)
_cell_length_b                   5.1116(11)
_cell_length_c                   16.983(4)
_cell_measurement_reflns_used    5782
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.3
_cell_volume                     972.3(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8921
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       Prism
_exptl_crystal_F_000             388.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.89
_refine_diff_density_min         -1.04
_refine_ls_extinction_coef       104(17)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3250
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 2.5000\s(Fo^2^) + 2.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3161
_reflns_number_total             2224
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja076819v-file001.cif
_cod_data_source_block           '_tt70_in_P21/n'
_cod_original_formula_sum        'C28 H26 '
_cod_database_code               4110318