Information card for entry 1543051

Structure parameters

• Common name: cis-inositol
• Chemical name: cis-1,2,3,4,5,6-cyclohexanehexol
• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• SMILES: C1(O)C(O)C(O)C(O)C(O)C1O
• Title of publication: On the correlation between hydrogen bonding and melting points in the inositols
• Authors of publication: Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco
• Journal of publication: IUCrJ
• Year of publication: 2013
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 61 - 73
• a: 11.58792 ± 0.00019 Å
• b: 12.2101 ± 0.0002 Å
• c: 5.25364 ± 0.0001 Å
• α: 90°
• β: 90.5649 ± 0.0007°
• γ: 90°
• Cell volume: 743.3 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 21/n
• Hall space group symbol: -P 2yn
• Goodness-of-fit parameter for all reflections: 1.351
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes