Information card for entry 4508769

Structure parameters

• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• Title of publication: Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs
• Authors of publication: Day, Graeme M.; van de Streek, Jacco; Bonnet, Arnaud; Burley, Jonathan C.; Jones, William; Motherwell, W. D. Sam
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 2301
• a: 6.7176 ± 0.0002 Å
• b: 6.7638 ± 0.0002 Å
• c: 8.6217 ± 0.0003 Å
• α: 95.355 ± 0.001°
• β: 99.686 ± 0.001°
• γ: 98.879 ± 0.001°
• Cell volume: 378.66 ± 0.02 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No