Information card for entry 4311484

Structure parameters

• Formula: C64 H108 Fe6 N2 O26
• Calculated formula: C64 H108 Fe6 N2 O26
• Title of publication: Large Spin Differences in Structurally Related Fe6 Molecular Clusters and Their Magnetostructural Explanation
• Authors of publication: Cristina Cañada-Vilalta; Ted A. O'Brien; Euan K. Brechin; Maren Pink; Ernest R. Davidson; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5505 - 5521
• a: 11.8387 ± 0.0009 Å
• b: 22.2748 ± 0.0016 Å
• c: 14.8987 ± 0.0011 Å
• α: 90°
• β: 94.898 ± 0.002°
• γ: 90°
• Cell volume: 3914.5 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No