Information card for entry 1543056

Structure parameters

• Common name: rac-chiro-inositol
• Chemical name: rac-chiro-1,2,3,4,5,6-cyclohexanehexol
• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
• 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: 10.1435 ± 0.0006 Å
• b: 8.1542 ± 0.0004 Å
• c: 8.6239 ± 0.0004 Å
• α: 90°
• β: 92.3556 ± 0.0015°
• γ: 90°
• Cell volume: 712.7 ± 0.07 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/c
• Hall space group symbol: -P 2ybc
• Residual factor R(I) for significantly intense reflections: 2.417
• Goodness-of-fit parameter for all reflections: 2.917
• 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