Information card for entry 2012157

Structure parameters

• Chemical name: pentacene
• Formula: C22 H14
• Calculated formula: C22 H14
• SMILES: c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1
• Title of publication: Polymorphism in pentacene
• Authors of publication: Mattheus, Christine C.; Dros, Anne B.; Baas, Jacob; Meetsma, Auke; Boer, Jan L. de; Palstra, Thomas T.M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 939 - 941
• a: 6.266 ± 0.001 Å
• b: 7.775 ± 0.001 Å
• c: 14.53 ± 0.001 Å
• α: 76.475 ± 0.004°
• β: 87.682 ± 0.004°
• γ: 84.684 ± 0.004°
• Cell volume: 685.15 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2265
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No