Information card for entry 4339180

Structure parameters

• Formula: C42 H76 Cl5 Fe3 N22 O13
• Calculated formula: C42 H76 Cl5 Fe3 N22 O13
• SMILES: c1c(cn2[n]1[Fe]134([n]5cc(cn5[Fe]562(n2cc(c[n]2[Fe]([O]15)(n1cc(c[n]31)N(=O)=O)(n1cc(c[n]41)N(=O)=O)([n]1cc(cn61)N(=O)=O)Cl)N(=O)=O)Cl)N(=O)=O)Cl)N(=O)=O.C(C)[NH+](CC)CC.C(C)[NH+](CC)CC.[Cl-].C(C)[NH+](CC)CC.C(C)[NH+](CC)CC.[Cl-]
• Title of publication: A pyrazolate-supported Fe(3)(mu(3)-O) core: structural, spectroscopic, electrochemical, and magnetic study.
• Authors of publication: Piñero, Dalice; Baran, Peter; Boca, Roman; Herchel, Radovan; Klein, Michael; Raptis, Raphael G.; Renz, Franz; Sanakis, Yiannis
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 10981 - 10989
• a: 24.344 ± 0.004 Å
• b: 10.6717 ± 0.0016 Å
• c: 25.978 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6748.9 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No