Determination of the Crystal Structure of Substrate-Induced Pentacene Polymorphs in Fiber Structured Thin Films
Stefan Schiefer; Martin Huth; Alexander Dobrinevski; Bert Nickel; Journal of the American Chemical Society 129 (2007) 10316–10317; doi:10.1021/ja0730516

data_4109834
_publ_contact_author_address
;Department f\"ur Physik
Ludwig Maximilians Universit\"at M\"unchen
Geschwister-Scholl -Platz 1
D-80539 M\"unchen
Germany
;
_publ_contact_author_email       nickel@lmu.de
_publ_contact_author_name        'Nickel, Bert'
_publ_contact_author_phone       +49(0)89-2180-1460
_publ_section_title
;
 Determination of the Crystal Structure of Substrate-Induced Pentacene
 Polymorphs in Fiber Structured Thin Films
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10316
_journal_page_last               10317
_journal_paper_doi               10.1021/ja0730516
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'sigma Aldrich'
_chemical_formula_moiety         'C22 H14'
_chemical_formula_sum            'C22 H14'
_chemical_formula_weight         278.35
_chemical_melting_point          573
_chemical_name_common            pentacene
_chemical_name_systematic        pentacene
_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             2007-03-18
_audit_creation_method           Matlab
_cell_angle_alpha                81.25
_cell_angle_beta                 86.56
_cell_angle_gamma                89.80
_cell_formula_units_Z            2
_cell_length_a                   5.959
_cell_length_b                   7.596
_cell_length_c                   15.6096
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293
_cell_volume                     697.069
_diffrn_ambient_pressure         0.00000001
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
     HASYLab, Hamburg, W1 Beamline
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.1810
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization effects,
 area factor and interception of scattering rod
;
_diffrn_source                   synchrotron
_diffrn_source_type              'HASYLab Beamline W1'
_exptl_crystal_colour            violet
_exptl_crystal_description       'fibre structured thin-film'
_exptl_crystal_recrystallization_method 'Molecular beam deposition'
_cod_data_source_file            ja0730516si20070712_103841.cif
_cod_data_source_block           Pentacene_on_Topas
_cod_depositor_comments
;
 Replacing the _cod_related_optimal_structure data name with the shorter
 version (_cod_related_optimal_struct) that is formally defined in the
 'cif_cod' dictionary.

 Antanas Vaitkus,
 2018-11-16

 Removed the _cod_suboptimal_structure data item in preparation for
 its deprecation. The fact that the structure is a suboptimal one
 should be derived from the presence of the _cod_related_optimal_struct
 data item.

 Antanas Vaitkus,
 2019-05-21
;
_cod_original_cell_volume        696.953
_cod_related_optimal_struct      4109822
_cod_database_code               4109834