Information card for entry 4025950

Structure parameters

• Formula: C26 H16 O3
• Calculated formula: C26 H16 O3
• SMILES: O=C1OC(=O)[C@@H]2[C@@H]3c4c([C@@H](c5c3cc3cc6ccccc6cc3c5)[C@H]12)cccc4
• Title of publication: Preparation of 6,13-Bis(trimethylsilyl)pentacene and Formation of Second-Ring Diels-Alder Adduct of Pentacene
• Authors of publication: Zhiying Jia; Shi Li; Kiyohiko Nakajima; Ken-ichiro Kanno; Tamotsu Takahashi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 293 - 296
• a: 12.979 ± 0.002 Å
• b: 8.4621 ± 0.0015 Å
• c: 16.92 ± 0.003 Å
• α: 90°
• β: 101.129 ± 0.004°
• γ: 90°
• Cell volume: 1823.4 ± 0.5 ų
• Cell temperature: 298.1 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No