Information card for entry 2008008

Structure parameters

• Formula: C5 H11 N O7
• Calculated formula: C5 H11 N O7
• SMILES: OC(=O)C[NH2+]C.O.C(=O)(C(=O)[O-])O
• Title of publication: Sarcosinium Oxalate Monohydrate
• Authors of publication: Krishnakumar, R. V.; Subha Nandhini, M.; Natarajan, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: IUC9800063
• a: 5.5806 ± 0.0007 Å
• b: 22.641 ± 0.003 Å
• c: 7.0249 ± 0.0003 Å
• α: 90 ± 0.01°
• β: 99.79 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 874.67 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections: 1.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No