Information card for entry 4311485

Structure parameters

• Formula: C84 H68 Fe6 N2 O26
• Calculated formula: C84 H68 Fe6 N2 O26
• SMILES: C1(c2ccccc2)=[O][Fe]2345[n]6ccccc6CC[O]5[Fe]567([O]2[Fe]28([O]=C(c9ccccc9)O3)([OH][Fe]39([O]%10[Fe]%11%12([n]%13ccccc%13CC[O]9%11)([O]=C(c9ccccc9)O[Fe]%10([O]=C(c9ccccc9)O6)([OH]7)([O]=C(c6ccccc6)O%12)OC(c6ccccc6)=[O]5)[O]=C(O3)c3ccccc3)([O]=C(O2)c2ccccc2)[O]=C(c2ccccc2)O8)O1)[O]=C(O4)c1ccccc1
• 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: 12.5022 ± 0.0005 Å
• b: 25.0515 ± 0.001 Å
• c: 13.6514 ± 0.0006 Å
• α: 90°
• β: 113.541 ± 0.001°
• γ: 90°
• Cell volume: 3919.8 ± 0.3 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No