Information card for entry 2105455

Structure parameters

• Common name: DL-alaninium semi-oxalate hydrate
• Chemical name: DL-alaninium semi-oxalate hydrate
• Formula: C5 H11 N O7
• Calculated formula: C5 H11 N O7
• SMILES: OC(=O)C(=O)[O-].O=C(O)C([NH3+])C.O
• Title of publication: A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds
• Authors of publication: Zakharov, Boris A.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 271 - 280
• a: 11.807 ± 0.008 Å
• b: 5.8748 ± 0.0004 Å
• c: 11.164 ± 0.004 Å
• α: 90°
• β: 117.98 ± 0.06°
• γ: 90°
• Cell volume: 683.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes