Information card for entry 4312410

Structure parameters

• Formula: C4 H6 N4 Na2 Ni O3
• Calculated formula: C4 H6 N4 Na2 Ni O3
• SMILES: [Na+].O.O.[Na+].[Ni](C#N)(C#N)(C#N)C#N.O
• Title of publication: A Solid-State Spectral Effect in Eclipsed Tetracyanonickelates: X-ray Crystal Structure, Polarized Specular Reflectance Spectroscopy, and ZINDO Modeling of Sr[Ni(CN)4].5H2O, Rb2[Ni(CN)4].H2O, and Na2[Ni(CN)4].3H2O
• Authors of publication: Frank R. Fronczek; Terry J. Delord; Steven F. Watkins; Petia Gueorguieva; George G. Stanley; Annegret S. Zizza; Jeffrey B. Cornelius; Yves A. Mantz; Ronald L. Musselman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7026 - 7036
• a: 7.298 ± 0.001 Å
• b: 8.862 ± 0.001 Å
• c: 15.132 ± 0.002 Å
• α: 89.311 ± 0.005°
• β: 87.326 ± 0.005°
• γ: 83.772 ± 0.006°
• Cell volume: 971.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 all reflections: 0.03
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No