Information card for entry 2002899

Structure parameters

• Formula: C4 H6 N4 Na2 Ni O3
• Calculated formula: C4 H6 N4 Na2 Ni O3
• SMILES: N#C[Ni](C#N)(C#N)C#N.[Na+].[Na+].O.O.O
• Title of publication: Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K
• Authors of publication: Ptasiewicz-Bąk, H.; Olovsson, I.; McIntyre, G.J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 600 - 612
• a: 7.392 ± 0.004 Å
• b: 8.895 ± 0.004 Å
• c: 15.115 ± 0.008 Å
• α: 89.12 ± 0.02°
• β: 87.46 ± 0.02°
• γ: 84.54 ± 0.02°
• Cell volume: 988.3 ± 0.9 ų
• Cell temperature: 295 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.03
• Goodness-of-fit parameter for significantly intense reflections: 1.283
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No