Information card for entry 2015471

Structure parameters

• Chemical name: Tris(ethylenediamine)nickel(II) bis[2-cyano-2-(oxidoimino)acetamide]nickelate(II) monohydrate
• Formula: C12 H28 N12 Ni2 O5
• Calculated formula: C12 H28 N12 Ni2 O5
• SMILES: C1C[NH2][Ni]23([NH2]1)([NH2]CC[NH2]3)[NH2]CC[NH2]2.N1(=O)[Ni]2(N(=C(C(=O)N2)C#N)=O)NC(=O)C=1C#N.O
• Title of publication: Tris(ethylenediamine)nickel(II) bis[2-cyano-2-(oxidoimino)acetamidato]nickelate(II) monohydrate
• Authors of publication: Andrey I. Buvaylo; Nikolay M. Dudarenko; Igor O. Fritsky; Jolanta Świątek-Kozłowska
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m331 - m333
• a: 10.119 ± 0.002 Å
• b: 11.212 ± 0.002 Å
• c: 19.17 ± 0.004 Å
• α: 90°
• β: 105.26 ± 0.03°
• γ: 90°
• Cell volume: 2098.2 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes