Information card for entry 1512810

Structure parameters

• Formula: C12 H13 N O6
• Calculated formula: C12 H13 N O6
• SMILES: [C@@H](C(=O)O)(CCN1C(=O)c2ccccc2C1=O)O.O
• Title of publication: Hydroxy-carboxylates of manganese, zinc and cadmium
• Authors of publication: Devendra Singh; Jubaraj B. Baruah
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 703 - 709
• a: 21.196 ± 0.002 Å
• b: 15.0676 ± 0.0017 Å
• c: 8.0827 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2581.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No