Information card for entry 7052334

Structure parameters

• Formula: C90 H132 Fe2 N24
• Calculated formula: C90 H132 Fe2 N24
• SMILES: C1(=[NH+]CC(CN1)(CCC)CCC)c1ccc(C2=[NH+]CC(CN2)(CCC)CCC)cc1.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.C1(=[NH+]CC(CN1)(CCC)CCC)c1ccc(C2=[NH+]CC(CN2)(CCC)CCC)cc1.C1(=[NH+]CC(CN1)(CCC)CCC)c1ccc(C2=[NH+]CC(CN2)(CCC)CCC)cc1.N#C[Fe](C#N)(C#N)(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: 17.9242 ± 0.0004 Å
• b: 17.9242 ± 0.0004 Å
• c: 8.614 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2396.71 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No