Information card for entry 4317362

Structure parameters

• Formula: C46 H40 Cl2 N14 Ni4 O20
• Calculated formula: C46 H40 Cl2 N14 Ni4 O20
• SMILES: c1cc2C3(c4cccc[n]4[Ni]4567[n]8c(cccc8)C8([O]96[Ni]([n]2cc1)([n]1ccccc81)([N](=N#N)[Ni]1289[n]6c(C9(c%10cccc[n]%10[Ni]%10([n]%11ccccc%11C([O]78%10)(O)c7[n]1cccc7)([N]4=N#N)([O]29)[OH2])OC)cccc6)([O]35)[OH2])O)OC.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Defective Dicubane-like Tetranuclear Nickel(II) Cyanate and Azide Nanoscale Magnets
• Authors of publication: Zurine Serna; Noelia De la Pinta; M. Karmele Urtiaga; Luis Lezama; Gotzon Madariaga; J. Modesto Clemente-Juan; Eugenio Coronado; Roberto Cortés
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11541 - 11549
• a: 13.456 ± 0.003 Å
• b: 10.906 ± 0.002 Å
• c: 19.99 ± 0.007 Å
• α: 90°
• β: 91.59 ± 0.03°
• γ: 90°
• Cell volume: 2932.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2038
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections: 0.2997
• Weighted residual factors for significantly intense reflections: 0.1844
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No