Information card for entry 2201626

Structure parameters

• Chemical name: 6,13-dihydropentacene?
• Formula: C66 H46
• Calculated formula: C66 H46
• SMILES: c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1.c1ccc2c(c1)cc1c(c2)Cc2c(C1)cc1c(c2)cccc1.c1ccc2c(c1)cc1c(c2)Cc2c(C1)cc1c(c2)cccc1
• Title of publication: A 2:1 cocrystal of 6,13-dihydropentacene and pentacene
• Authors of publication: Mattheus, Christine C.; Baas, Jacob; Meetsma, Auke; Boer, Jan L. de; Kloc, Christian; Siegrist, Theo; Palstra, Thomas T.M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1229 - o1231
• a: 6.163 ± 0.004 Å
• b: 21.801 ± 0.005 Å
• c: 16.069 ± 0.003 Å
• α: 90°
• β: 93.73 ± 0.03°
• γ: 90°
• Cell volume: 2154.5 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1992
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No