Information card for entry 7107402

Structure parameters

• Formula: C28 H40 Cl4 Fe4 N4 O8
• Calculated formula: C28 H40 Cl4 Fe4 N4 O8
• SMILES: C1c2cccc[n]2[Fe]23(Cl)([O]41[Fe]15(Cl)([n]6c(C[O]21[Fe]12(Cl)([n]7c(C[O]32[Fe]24(Cl)([n]3c(C[O]512)cccc3)[OH]C)cccc7)[OH]C)cccc6)[OH]C)[OH]C
• Title of publication: Magnetic properties of a novel family of ferrous cubanes
• Authors of publication: Francesco Piga; Fabrizio Moro; Itana Krivokapic; Alexander J. Blake; Ruth Edge; Eric J. L. McInnes; Fernando Luis; Marco Evangelisti; David J. Evans; Jonathan McMaster; Joris van Slageren
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2430
• a: 16.0765 ± 0.0006 Å
• b: 16.0765 ± 0.0006 Å
• c: 29.839 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7712 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No