Information card for entry 2100483

Structure parameters

• Formula: C5 H12 O4
• Calculated formula: C5 H12 O4
• SMILES: OCC(CO)(CO)CO
• Title of publication: Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study
• Authors of publication: Elizabeth A.Zhurova; Vladimir G. Tsirelson; Vladimir V. Zhurov; Adam I. Stash; A. Alan Pinkerton
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: 513 - 520
• a: 6.0867 ± 0.0001 Å
• b: 6.0867 ± 0.0001 Å
• c: 8.4958 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 314.752 ± 0.017 ų
• Cell temperature: 15 ± 1 K
• Number of distinct elements: 3
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for significantly intense reflections: 0.0118
• Weighted residual factors for all reflections included in the refinement: 0.0116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.508
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes