Information card for entry 7208440

Structure parameters

• Common name: DL-cysteinium semioxalate
• Formula: C5 H9 N O6 S
• Calculated formula: C5 H9 N O6 S
• SMILES: SCC([NH3+])C(=O)O.O=C([O-])C(=O)O
• Title of publication: Stabilizing structures of cysteine-containing crystals with respect to variations of temperature and pressure by immobilizing amino acid side chains
• Authors of publication: Minkov, Vasily S.; Boldyreva, Elena V.; Drebushchak, Tatiana N.; Görbitz, Carl Henrik
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5943
• a: 5.66513 ± 0.00016 Å
• b: 9.0127 ± 0.0004 Å
• c: 9.7723 ± 0.0005 Å
• α: 109.318 ± 0.004°
• β: 102.263 ± 0.003°
• γ: 100.163 ± 0.003°
• Cell volume: 443.35 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No