Information card for entry 7209992

Structure parameters

• Formula: C8 H12 Ca N2 O8
• Calculated formula: C8 H12 Ca N2 O8
• SMILES: C(N1C(=O)CN(CC(=O)[O-])C(=O)C1)C(=O)[O-].[Ca]([OH2])[OH2]
• Title of publication: The effect of earth metal ion on the property of peptide-based metal‒organic frameworks
• Authors of publication: Chen, Wu-lin; Chen, Wen-Xian; Zhuang, Gui-lin; Zheng, Jun; Tan, Li; Zhong, Xing; Wang, Jian-guo
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 5545
• a: 7.5941 ± 0.0004 Å
• b: 5.6569 ± 0.0003 Å
• c: 13.1056 ± 0.0006 Å
• α: 90°
• β: 95.284 ± 0.004°
• γ: 90°
• Cell volume: 560.61 ± 0.05 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• 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: 0.0296
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No