Information card for entry 2216689

Structure parameters

• Common name: Bis-1,1'-cycloheptyl-1,1'-diol
• Chemical name: Bi-1,1'-cycloheptane-1,1'-diol
• Formula: C14 H26 O2
• Calculated formula: C14 H26 O2
• SMILES: OC1(CCCCCC1)C1(O)CCCCCC1
• Title of publication: Bi-1,1'-cycloheptane-1,1'-diol
• Authors of publication: Betz, Richard; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4752 - o4752
• a: 9.875 ± 0.001 Å
• b: 12.3662 ± 0.0012 Å
• c: 21.7093 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2651.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes