Information card for entry 7032034

Structure parameters

• Chemical name: bis(m-Cyano)-diaqua-tricyano-nitrosyl-bis(N,N'-ethylene-bis(3- ethoxysalicylideneiminato)-N,N',O,O')-tri-iron(ii,iii))
• Formula: C45 H48 Fe3 N10 O11
• Calculated formula: C45 H48 Fe3 N10 O11
• SMILES: c12c(OCC)cccc2C=[N]2CC[N]3[Fe]2([N]#C[Fe](N=O)(C#N)(C#N)(C#[N][Fe]245([N](=Cc6c(c(ccc6)OCC)O4)CC[N]2=Cc2cccc(OCC)c2O5)[OH2])C#N)(O1)(Oc1c(OCC)cccc1C=3)[OH2]
• Title of publication: Towards a better understanding of magnetic exchange mediated by hydrogen bonds in Mn(iii)/Fe(iii) salen-type supramolecular dimers.
• Authors of publication: Nemec, Ivan; Herchel, Radovan; Silha, Tomáš; Trávníček, Zdeněk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15602 - 15616
• a: 23.0051 ± 0.0007 Å
• b: 13.7936 ± 0.0004 Å
• c: 14.786 ± 0.0004 Å
• α: 90°
• β: 96.407 ± 0.003°
• γ: 90°
• Cell volume: 4662.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No