Information card for entry 4326310

Structure parameters

• Formula: C36 H46 Fe2 N20 O20
• Calculated formula: C36 H46 Fe2 N20 O20
• SMILES: C1(=O)c2[n](ccn2C)[Fe]23([n]4c1n(cc4)C)([n]1c(n(cc1)C)C(=O)c1[n]2ccn1C)[OH][Fe]12([n]4c(C(=O)c5[n]1ccn5C)n(cc4)C)([n]1c(n(cc1)C)C(=O)c1[n]2ccn1C)[OH]3.O=N(=O)[O-].O=N(=O)[O-].O.N(=O)(=O)[O-].O=N(=O)[O-].O
• Title of publication: Mono- and Dinuclear Iron Complexes of Bis(1-methylimidazol-2-yl)ketone (bik): Structure, Magnetic Properties, and Catalytic Oxidation Studies
• Authors of publication: Pieter C. A. Bruijnincx; Inge L. C. Buurmans; Yuxing Huang; Gergely Juhász; Marta Viciano-Chumillas; Manuel Quesada; Jan Reedijk; Martin Lutz; Anthony L. Spek; Eckard Münck; Emile L. Bominaar; Robertus J. M. Klein Gebbink
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9243 - 9255
• a: 23.5604 ± 0.001 Å
• b: 14.6757 ± 0.001 Å
• c: 13.9671 ± 0.001 Å
• α: 90°
• β: 92.071 ± 0.001°
• γ: 90°
• Cell volume: 4826.2 ± 0.5 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: 0.0677
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No