Information card for entry 2015261

Structure parameters

• Chemical name: trans-1,2-Diethynylcyclohexane-1,2-diol
• Formula: C10 H12 O2
• Calculated formula: C10 H12 O2
• SMILES: [C@@]1([C@](CCCC1)(C#C)O)(C#C)O.[C@]1([C@@](CCCC1)(C#C)O)(C#C)O
• Title of publication: C[tripleC—H systems as hydrogen-bond donors and acceptors: <i>trans</i>-1,2-diethynylcyclohexane-1,2-diol and <i>trans</i>-1,4-diprop-2-ynylcyclohexane-1,4-diol monohydrate
• Authors of publication: Hamann, Uwe; Kämpen, Jan; Bubenitschek, Peter; Hopf, Henning; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o178 - o181
• a: 10.563 ± 0.003 Å
• b: 23.839 ± 0.006 Å
• c: 7.025 ± 0.002 Å
• α: 90°
• β: 93.46 ± 0.02°
• γ: 90°
• Cell volume: 1765.8 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No