Information card for entry 2018789

Structure parameters

• Chemical name: 1,1'-Biadamantane-3,3'-diol
• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: OC12C[C@@H]3C[C@H](C1)CC(C2)(C3)C12C[C@@H]3C[C@H](C1)CC(C2)(C3)O
• Title of publication: 1,1'-Biadamantane-3,3'-diol: a two-dimensional network supported by a `hexameric alcohol cluster' supramolecular synthon
• Authors of publication: Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 175 - 178
• a: 11.3855 ± 0.0008 Å
• b: 11.3863 ± 0.0009 Å
• c: 11.5351 ± 0.0008 Å
• α: 62.22 ± 0.009°
• β: 81.596 ± 0.011°
• γ: 65.878 ± 0.009°
• Cell volume: 1205.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes