Information card for entry 2015262

Structure parameters

• Chemical name: trans-1,4-diprop-2-ynylcyclohexane-1,4-diol hydrate
• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: C#CCC1(O)CCC(CC1)(O)CC#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: 6.6112 ± 0.0018 Å
• b: 7.2474 ± 0.0019 Å
• c: 12.577 ± 0.003 Å
• α: 93.384 ± 0.016°
• β: 102.41 ± 0.016°
• γ: 102.309 ± 0.016°
• Cell volume: 571.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No