Information card for entry 7106429

Structure parameters

• Chemical name: (s,s)-3,5-Ocatadiyn-2,7-diol
• Formula: C8 H10 O2
• Calculated formula: C8 H10 O2
• SMILES: O[C@H](C#CC#C[C@@H](O)C)C
• Title of publication: Anomalous thermal expansion of an organic crystal-implications for elucidating the mechanism of an enantiotropic phase transformation
• Authors of publication: Dinabandhu Das; Tia Jacobs; Adam Pietraszako; L. J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6009
• a: 4.1314 ± 0.0011 Å
• b: 11.955 ± 0.003 Å
• c: 16.429 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 811.4 ± 0.4 ų
• Cell temperature: 225 ± 2 K
• Ambient diffraction temperature: 225 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No