Information card for entry 7105204

Structure parameters

• Formula: C90 H132 Fe2 K2 N24
• Calculated formula: C90 H132 Fe2 K2 N24
• SMILES: C1(=[NH+]CC(CN1)(CCC)CCC)c1ccc(C2=[NH+]CC(CN2)(CCC)CCC)cc1.[K+].C(#N)[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.[K+].C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N
• Title of publication: Molecular tectonics: crystal engineering of mixed valence Fe(II)/Fe(III) solid solutions.
• Authors of publication: Dechambenoit, Pierre; Ferlay, Sylvie; Kyritsakas, Nathalie; Hosseini, Mir Wais
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 6
• Pages of publication: 868 - 870
• a: 19.0191 ± 0.0003 Å
• b: 19.0191 ± 0.0003 Å
• c: 7.181 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2249.55 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No