Information card for entry 4107233

Structure parameters

• Formula: C21 H37 Cl F3 Fe O3 P4 S
• Calculated formula: C21 H37 Cl F3 Fe O3 P4 S
• SMILES: [Fe]12([P](CC[P]1(C)C)(C)C)([P](CC[P]2(C)C)(C)C)(Cl)C#Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• 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: 12.8296 ± 0.0003 Å
• b: 14.3749 ± 0.0004 Å
• c: 15.8508 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2923.27 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No