Information card for entry 4022052

Structure parameters

• Formula: C26 H32 O
• Calculated formula: C26 H32 O
• SMILES: OC12C34CC5CC67C3C38CC(CC92CC2CC(C6C1(C5)C2)(CC(C3)C7)C89)C4
• Title of publication: Reactivity of [1(2,3)4]Pentamantane (T~d~-Pentamantane): A Nanoscale Model of Diamond
• Authors of publication: Andrey A. Fokin; Peter R. Schreiner; Natalie A. Fokina; Boryslav A. Tkachenko; Heike Hausmann; Michael Serafin; Jeremy E. P. Dahl; Shenggao Liu; Robert M. K. Carlson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8532 - 8540
• a: 9.2444 ± 0.0009 Å
• b: 12.5227 ± 0.0012 Å
• c: 15.7503 ± 0.0015 Å
• α: 90°
• β: 90.117 ± 0.012°
• γ: 90°
• Cell volume: 1823.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P c m n
• Hall space group symbol: -P 2n 2ac
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No