Information card for entry 4348670

Structure parameters

• Formula: C162 H138 Cl8 Fe9 N60 O66
• Calculated formula: C162 H138 Cl8 Fe9 N60 O66
• SMILES: c1ccn2c3cc(cc4[n]3[Fe]35([n]12)([n]1n4ccc1)[n]1n(ccc1)c1[n]3c(n2ccc[n]52)cc(c1)C(=O)O)C1=[O][Fe]234(OC(c5cc6n7ccc[n]7[Fe]789([n]6c(c5)n5ccc[n]75)[n]5n(ccc5)c5[n]8c(n6ccc[n]96)cc(c5)C(=O)O)=[O][Fe]56(OC(c7cc8n9ccc[n]9[Fe]9%10%11([n]8c(c7)n7ccc[n]97)[n]7n(ccc7)c7[n]%10c(n8ccc[n]%118)cc(c7)C(=O)O)=[O][Fe](OC(c7cc8n9ccc[n]9[Fe]9%10%11([n]8c(c7)n7ccc[n]97)[n]7n(ccc7)c7[n]%10c(n8ccc[n]%118)cc(c7)C(=O)O)=[O]3)([OH2])([O]25)([O]=C(c2cc3n5ccc[n]5[Fe]578([n]3c(c2)n2ccc[n]52)[n]2n(ccc2)c2[n]7c(n3ccc[n]83)cc(c2)C(=O)O)O4)OC(c2cc3n4ccc[n]4[Fe]457([n]3c(c2)n2ccc[n]42)[n]2n(ccc2)c2[n]5c(n3ccc[n]73)cc(c2)C(=O)O)=[O]6)([OH2])O1)[OH2].[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].CC(=O)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CC(=O)C.CC(=O)C.CC(=O)C.CC(=O)C.CC(=O)C
• Title of publication: Nonanuclear Spin-Crossover Complex Containing Iron(II) and Iron(III) Based on a 2,6-Bis(pyrazol-1-yl)pyridine Ligand Functionalized with a Carboxylate Group.
• Authors of publication: Abhervé, Alexandre; Recio-Carretero, María José; López-Jordà, Maurici; Clemente-Juan, Juan Modesto; Canet-Ferrer, Josep; Cantarero, Andrés; Clemente-León, Miguel; Coronado, Eugenio
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 18
• Pages of publication: 9361 - 9367
• a: 18.1136 ± 0.001 Å
• b: 18.1136 ± 0.001 Å
• c: 47.919 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13615.9 ± 1.2 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.182
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2543
• Weighted residual factors for all reflections included in the refinement: 0.3268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No