Synthesis, Structure, and Resolution of Exceptionally Twisted Pentacenes
Jun Lu; Douglas M. Ho; Nancy J. Vogelaar; Christina M. Kraml; Stefan Bernhard; Neal Byrne; Laura R. Kim; Robert A. Pascal; Journal of the American Chemical Society 128 (2006) 17043–17050; doi:10.1021/ja065935f

data_4111262
_publ_contact_author_address
;
Princeton University
Department of Chemistry
Princeton, NJ   08544-1009
USA
;
_publ_contact_author_email       snake@princeton.edu
_publ_contact_author_fax         '(609) 258 6746'
_publ_contact_author_name        'Professor Robert A. Pascal, Jr.'
_publ_contact_author_phone       '(609) 258 5417'
_publ_section_title
;
 Synthesis, Structure, and Resolution of Exceptionally Twisted Pentacenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17043
_journal_page_last               17050
_journal_paper_doi               10.1021/ja065935f
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        'chemical synthesis'
_chemical_formula_iupac          'C44 H28 O'
_chemical_formula_moiety         'C44 H28 O'
_chemical_formula_structural     'C44 H28 O'
_chemical_formula_sum            'C44 H28 O'
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_chemical_name_systematic
; 
 9,10,12,13-Tetraphenyl-11-oxacyclopenta[b]triphenylene 
;
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_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans; 600 0.5\% rotations'
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_exptl_absorpt_coefficient_mu    0.073
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_exptl_crystal_description       Prism
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_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0552
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.3496P] where P=(Fo^2^+2Fc^2^)/3'
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