Information card for entry 1558924

Structure parameters

• Common name: 3,4,7,8-Tetramethyl-1,2,5,6-tetrahydrodicyclobuta[a,e]cyclooctene
• Formula: C16 H20
• Calculated formula: C16
• SMILES: C12=C(C(=C(C3=C(C(=C1C)C)CC3)C)C)CC2
• Title of publication: The Unexpected Formation of 3,4,7,8-Tetramethyl-1,2,5,6-tetrahydrodicyclobuta[a,e]cyclooctene from a Zirconacyclopentadiene
• Authors of publication: Spence, Rupert E. v. H.; Buchwald, Stephen L.; Richardson, John F.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1993
• Journal volume: 47
• Pages of publication: 326 - 329
• a: 12.588 ± 0.002 Å
• b: 7.843 ± 0.001 Å
• c: 13.804 ± 0.002 Å
• α: 90°
• β: 108.98 ± 0.02°
• γ: 90°
• Cell volume: 1288.7 ± 0.4 ų
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No