Information card for entry 4318377

Structure parameters

• Chemical name: 6,7-dihydrodipyrido(1,2-a:2',1'-c)pyrazinium tetracyanonickelate(ii) dihydrate
• Formula: C16 H16 N6 Ni O2
• Calculated formula: C16 H16 N6 Ni O2
• SMILES: [n+]12CC[n+]3ccccc3c2cccc1.[Ni](C#N)(C#N)(C#N)C#N.O.O
• Title of publication: Tetracyanometalates of Ni, Pd, and Pt with Cyclic Diquaternary Cations of 2,2'-Bipyridine and 1,10-Phenanthroline. A Vibrational, Crystallographic, and Theoretical Study of Intermolecular Weak Interactions
• Authors of publication: Pablo Vitoria; Javier I. Beitia; Juan Manuel Gutiérrez-Zorrilla; Emilio R. Sáiz; Antonio Luque; Maite Insausti; José J. Blanco
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4396 - 4404
• a: 9.2231 ± 0.0012 Å
• b: 15.689 ± 0.002 Å
• c: 12.161 ± 0.004 Å
• α: 90°
• β: 102.39 ± 0.02°
• γ: 90°
• Cell volume: 1718.7 ± 0.7 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No