Information card for entry 4331150

Structure parameters

• Common name: [Fe^II^{(CN)Fe^III^(msalept)}~6~]Cl~2~.10H~2~O
• Formula: C132 H170 Cl2 Fe7 N24 O34
• Calculated formula: C132 H150 Fe7 N24 O24
• SMILES: C([Fe](C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)(C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)(C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)(C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC
• Title of publication: Mixed-Valence Heptanuclear Iron Complexes with Ferromagnetic Interaction
• Authors of publication: Ivan Šalitroš; Roman Boča; Radovan Herchel; Ján Moncol; Ivan Nemec; Mario Ruben; Franz Renz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12755 - 12767
• a: 29.4119 ± 0.0003 Å
• b: 29.4119 ± 0.0003 Å
• c: 15.435 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11563.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No