Information card for entry 4107235

Structure parameters

• Common name: 4
• Chemical name: compound 4 in the manuscript
• Formula: C50 H99 Cl3 F6 Fe3 O6 P12 S2
• Calculated formula: C50 H99 Cl3 F6 Fe3 O6 P12 S2
• Title of publication: Topological and Electronic Influences on Magnetic Exchange Coupling in Fe(III) Ethynylbenzene Dendritic Building Blocks
• Authors of publication: Wesley A. Hoffert; Anthony K. Rappé; Matthew P. Shores
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20823 - 20836
• a: 15.5873 ± 0.0006 Å
• b: 28.0448 ± 0.0012 Å
• c: 21.4267 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9366.5 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No