Information card for entry 2006100

Structure parameters

• Chemical name: Bis(N-propionamido-β-alaninatocopper(II) hydrate
• Formula: C12 H24 Cu N4 O7
• Calculated formula: C12 H24 Cu N4 O7
• SMILES: C(C(=O)N)C[NH]1[Cu]2([NH](CCC(=O)N)CCC(=O)O2)OC(=O)CC1.O
• Title of publication: Two Isomeric Bis(<i>n</i>-propionamidoalaninato)copper(II) Hydrate Complexes, [Cu(C~6~H~11~N~2~O~3~)~2~].H~2~O
• Authors of publication: Chen, Wei; Lim, Meng-chay
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 539 - 543
• a: 18.52 ± 0.002 Å
• b: 5.7602 ± 0.0007 Å
• c: 16.788 ± 0.002 Å
• α: 90°
• β: 114.78 ± 0.02°
• γ: 90°
• Cell volume: 1626 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.0882
• Goodness-of-fit parameter for all reflections: 0.756
• Goodness-of-fit parameter for significantly intense reflections: 0.732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No