Information card for entry 4509586

Structure parameters

• Common name: keian-34 (Reany)
• Formula: C9 H18 O6
• Calculated formula: C9 H18 O6
• SMILES: O1OC(OOC(OOC1(C)C)(C)C)(C)C
• Title of publication: Rich Polymorphism in Triacetone-Triperoxide
• Authors of publication: Reany, Ofer; Kapon, Moshe; Botoshansky, Mark; Keinan, Ehud
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 3661
• a: 11.964 ± 0.002 Å
• b: 28.083 ± 0.006 Å
• c: 15.6 ± 0.003 Å
• α: 90°
• β: 117.22 ± 0.03°
• γ: 90°
• Cell volume: 4661 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No