Information card for entry 7208658

Structure parameters

• Common name: 2,3-butanediol
• Chemical name: 2,3-butanediol
• Formula: C4 H10 O2
• Calculated formula: C4 H10 O2
• SMILES: O[C@@H](C)[C@@H](O)C
• Title of publication: Chiral aggregation hierarchy in high-pressure resolved 2-butanol and 2,3-butanediol
• Authors of publication: Podsiadło, Marcin; Patyk, Ewa; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6419
• a: 5.0482 ± 0.001 Å
• b: 9.422 ± 0.0019 Å
• c: 10.25 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 487.53 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 430000 kPa
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No