Information card for entry 7011595

Structure parameters

• Formula: C18 H20 N12 Ni O4
• Calculated formula: C18 H20 N12 Ni O4
• SMILES: [Ni]([n]1cc[nH]c1)([n]1cc[nH]c1)([n]1cc[nH]c1)([n]1cc[nH]c1)(N=C=NC1C(=NC#N)C(=O)C=1[O-])[OH2].O
• Title of publication: Characterization of two conformers in the co-ordination chemistry of 3,4-bis(cyanamido)cyclobutane-1,2-dione dianion: syntheses, crystal structures, and electrochemical study of nickel(ii) complexes
• Authors of publication: Galibert, Anne Marie; Cortadellas, Olivier; Soula, Brigitte; Donnadieu, Bruno; Fabre, Paul-Louis
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 3743
• a: 8.9936 ± 0.001 Å
• b: 10.8364 ± 0.0012 Å
• c: 12.3532 ± 0.0013 Å
• α: 70.385 ± 0.012°
• β: 84.461 ± 0.013°
• γ: 74.842 ± 0.013°
• Cell volume: 1094.6 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No