Information card for entry 4305055

Structure parameters

• Formula: C22 H38 Cu2 N8 Ni O4
• Calculated formula: C22 H38 Cu2 N8 Ni O4
• SMILES: C(#N)[Ni](C#[N][Cu]12(OC(=CC(=[N]1CC[N]2(C)C)C)C)[OH2])(C#N)C#[N][Cu]12([N](=C(C=C(O2)C)C)CC[N]1(C)C)[OH2]
• Title of publication: Stabilization of a Helical Water Chain in a Metal-Organic Host of a Trinuclear Schiff Base Complex
• Authors of publication: Chaitali Biswas; Michael G. B. Drew; Ashutosh Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4513 - 4519
• a: 8.9546 ± 0.001 Å
• b: 16.0561 ± 0.0019 Å
• c: 10.4613 ± 0.0012 Å
• α: 90°
• β: 106.481 ± 0.013°
• γ: 90°
• Cell volume: 1442.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1141
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No