Information card for entry 4506515

Structure parameters

• Common name: aquabis(L-isoleucinato)copper(II)
• Chemical name: cis aquabis(L-isoleucinato-N,O)copper(II)
• Formula: C12 H26 Cu N2 O5
• Calculated formula: C12 H26 Cu N2 O5
• SMILES: C1(=O)[C@H]([C@@H](C)CC)[NH2][Cu]2([NH2][C@H](C(=O)O2)[C@@H](C)CC)(O1)[OH2]
• Title of publication: Modeling Triple Conformational Disorder in a New Crystal Polymorph ofcis-Aquabis(l-isoleucinato)copper(II)
• Authors of publication: Marković, Marijana; Milić, Dalibor; Sabolović, Jasmina
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4116
• a: 7.5799 ± 0.0015 Å
• b: 9.4213 ± 0.0019 Å
• c: 21.537 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1538 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No