Information card for entry 7108063

Structure parameters

• Formula: C12 H24 Br8 Fe3 N24
• Calculated formula: C12 H24 Br8 Fe3 N24
• SMILES: c1[n](nnn1C)[Fe]([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: 12.9487 ± 0.0001 Å
• b: 12.9487 ± 0.0001 Å
• c: 6.9577 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1010.3 ± 0.018 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No