Information card for entry 2005789

Structure parameters

• Chemical name: rac. Cyclododeca-2.8-diyne-1.10-diole
• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• SMILES: O[C@@H]1C#CCCCCC#C[C@@H](O)CC1.O[C@H]1C#CCCCCC#C[C@H](O)CC1
• Title of publication: The First Crystal Structure Analysis of Cyclododeca-2,8-diyne-1,10-diols
• Authors of publication: Boss, C.; Stoeckli-Evans, H.; Keese, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3069 - 3073
• a: 8.526 ± 0.001 Å
• b: 13.857 ± 0.001 Å
• c: 18.519 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2187.9 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.0783
• Goodness-of-fit parameter for all reflections: 0.882
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No