Information card for entry 4348671

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([OH2])[O]5[Fe]6(O1)([O]=C(c1cc7n8ccc[n]8[Fe]89%10([n]7c(c1)n1ccc[n]81)[n]1n(ccc1)c1[n]9c(n7ccc[n]%107)cc(c1)C(=O)O)O[Fe]5([O]=C(c1cc5n7ccc[n]7[Fe]789([n]5c(c1)n1ccc[n]71)[n]1n(ccc1)c1[n]8c(n5ccc[n]95)cc(c1)C(=O)O)O3)([OH2])(OC(c1cc3n5ccc[n]5[Fe]578([n]3c(c1)n1ccc[n]51)[n]1n(ccc1)c1[n]7c(n3ccc[n]83)cc(c1)C(=O)O)=[O]4)[O]=C(c1cc3n4ccc[n]4[Fe]457([n]3c(c1)n1ccc[n]41)[n]1n(ccc1)c1[n]5c(n3ccc[n]73)cc(c1)C(=O)O)O6)([OH2])OC(c1cc3n4ccc[n]4[Fe]456([n]3c(c1)n1ccc[n]41)[n]1n(ccc1)c1[n]5c(n3ccc[n]63)cc(c1)C(=O)O)=[O]2.[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: 18.1644 ± 0.0006 Å
• b: 18.1644 ± 0.0006 Å
• c: 48.1237 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13750.9 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1382
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No