Information card for entry 7102268

Structure parameters

• Formula: C18 H20 N8 Ni O2
• Calculated formula: C18 H20 N8 Ni O2
• SMILES: C1(c2ccc(C3=[NH+]CC(CN3)O)cc2)=[NH+]CC(CN1)O.[Ni](C#N)(C#N)(C#N)C#N
• Title of publication: Molecular tectonics: polymorphism and enhancement of network dimensionality by a combination of primary and secondary hydrogen bond sites.
• Authors of publication: Dechambenoit, Pierre; Ferlay, Sylvie; Hosseini, Mir Wais; Kyritsakas, Nathalie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 44
• Pages of publication: 4626 - 4628
• a: 4.6008 ± 0.0004 Å
• b: 10.3677 ± 0.001 Å
• c: 10.6835 ± 0.001 Å
• α: 110.61 ± 0.002°
• β: 99.751 ± 0.002°
• γ: 90.156 ± 0.002°
• Cell volume: 469.02 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No