Information card for entry 4025949

Structure parameters

• Formula: C33 H21 Cl3 O2
• Calculated formula: C33 H21 Cl3 O2
• SMILES: ClC(Cl)Cl.O=C1[C@@H]2[C@@H]3c4c([C@@H](c5c3cccc5)[C@@H]2C(=O)c2c1cccc2)cc1cc2ccccc2cc1c4
• 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: 12.65 ± 0.004 Å
• b: 14.152 ± 0.005 Å
• c: 15.8 ± 0.006 Å
• α: 90°
• β: 111.575 ± 0.014°
• γ: 90°
• Cell volume: 2630.4 ± 1.6 ų
• Cell temperature: 298.1 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No