Information card for entry 2016504

Structure parameters

• Common name: cis-1,2-Dimethyl-cyclobutane-1,2-diol
• Chemical name: <i>cis</i>-1,2-dimethylcyclobutane-1,2-diol
• Formula: C6 H12 O2
• Calculated formula: C6 H12 O2
• SMILES: C[C@]1(O)CC[C@@]1(C)O
• Title of publication: The complex packing pattern of <i>cis</i>-1,2-dimethylcyclobutane-1,2-diol
• Authors of publication: Allscher, Thorsten; Betz, Richard; Herdlicka, Sonja; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o111 - o113
• a: 6.9715 ± 0.0002 Å
• b: 10.5549 ± 0.0003 Å
• c: 24.8914 ± 0.0008 Å
• α: 79.614 ± 0.002°
• β: 88.741 ± 0.002°
• γ: 72.225 ± 0.002°
• Cell volume: 1714.51 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes