Information card for entry 2310122

Structure parameters

• Formula: C2 H6 O6
• Calculated formula: C2 H6 O6
• SMILES: OC(=O)C(=O)O.O.O
• Title of publication: Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
• Authors of publication: Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 72 - 91
• a: 6.118 ± 0.002 Å
• b: 3.5042 ± 0.0002 Å
• c: 11.883 ± 0.004 Å
• α: 90°
• β: 103.93 ± 0.03°
• γ: 90°
• Cell volume: 247.26 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1083
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for significantly intense reflections: 2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.64
• Diffraction radiation probe: neutron
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No