Information card for entry 7052336

Structure parameters

• Formula: C30 H44 N8 Ni
• Calculated formula: C30 H44 N8 Ni
• SMILES: C1(=[NH+]CC(CN1)(CCC)CCC)c1ccc(C2=[NH+]CC(CN2)(CCC)CCC)cc1.N#C[Ni](C#N)(C#N)C#N
• Title of publication: Molecular tectonics: control of packing of hybrid 1-D and 2-D H-bonded molecular networks formed between bisamidinium dication and cyanometallate anions
• Authors of publication: Dechambenoit, Pierre; Ferlay, Sylvie; Hosseini, Mir Wais; Planeix, Jean-Marc; Kyritsakas, Nathalie
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1403
• a: 8.202 ± 0.0002 Å
• b: 9.5615 ± 0.0002 Å
• c: 10.9335 ± 0.0003 Å
• α: 68.098 ± 0.002°
• β: 84.437 ± 0.001°
• γ: 84.412 ± 0.001°
• Cell volume: 790.07 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No