Information card for entry 2002900

Structure parameters

• Formula: C4 H6 N4 Na2 Ni O3
• Calculated formula: C4 H6 N4 Na2 Ni O3
• SMILES: [Na+].N#C[Ni](C#N)(C#N)C#N.[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: 7.32 ± 0.002 Å
• b: 8.902 ± 0.002 Å
• c: 15.204 ± 0.004 Å
• α: 89.333 ± 0.006°
• β: 87.336 ± 0.007°
• γ: 83.621 ± 0.006°
• Cell volume: 983.5 ± 0.4 ų
• Cell temperature: 30 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: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0685
• Goodness-of-fit parameter for significantly intense reflections: 2.191
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8417 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No