Information card for entry 2006426

Structure parameters

• Formula: C16 H24
• Calculated formula: C16 H24
• SMILES: CC12C3(C)C4(C2(C2(C1(C3(C42C)C)C)C)C)C
• Title of publication: Octamethylcuneane and Octamethylcubane: the First X-ray Crystal Structure of a Cuneane
• Authors of publication: Irngartinger, Hermann; Strack, Stefan; Gleiter, Rolf; Brand, Stefan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1145 - 1148
• a: 8.562 ± 0.001 Å
• b: 8.562 Å
• c: 16.833 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1068.67 ± 0.14 ų
• Cell temperature: 238 K
• Ambient diffraction temperature: 238 K
• Number of distinct elements: 2
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.088
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No