Information card for entry 4305054

Structure parameters

• Formula: C18 H38 Cu2 N8 Ni O8
• Calculated formula: C18 H38 Cu2 N8 Ni O8
• SMILES: C(#[N][Cu]12(OC(=CC(=[N]1CC[NH2]2)C)C)[OH2])[Ni](C#N)(C#N)C#[N][Cu]12([N](=C(C=C(O2)C)C)CC[NH2]1)[OH2].O.O.O.O
• 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: 8.8433 ± 0.0003 Å
• b: 14.173 ± 0.0007 Å
• c: 11.6532 ± 0.0005 Å
• α: 90°
• β: 109.736 ± 0.005°
• γ: 90°
• Cell volume: 1374.77 ± 0.11 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No