Information card for entry 7108065

Structure parameters

• Formula: C12 H24 Br8 Fe2 N24 Zn
• Calculated formula: C12 H24 Br8 Fe2 N24 Zn
• SMILES: c1[n](nnn1C)[Zn]([n]1cn(C)nn1)([n]1cn(C)nn1)([n]1cn(C)nn1)([n]1cn(C)nn1)[n]1cn(C)nn1.Br[Fe](Br)(Br)[Br-].Br[Fe](Br)(Br)[Br-]
• Title of publication: A spin crossover ferrous complex with ordered magnetic ferric anions
• Authors of publication: Olivier Roubeau; Marco Evangelisti; Eva Natividad
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7604
• a: 12.9404 ± 0.0004 Å
• b: 12.9404 ± 0.0004 Å
• c: 6.9522 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1008.2 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No