Information card for entry 4111689

Structure parameters

• Formula: C18 H26 B F4 Fe
• Calculated formula: C18 H26 B F4 Fe
• Title of publication: 57Fe-Labeled Octamethylferrocenium Tetrafluoroborate. X-ray Crystal Structures of Conformational Isomers, Hyperfine Interactions, and Spin-Lattice Relaxation by Moessbauer Spectroscopy
• Authors of publication: Herwig Schottenberger; Klaus Wurst; Ulrich J. Griesser; Ram K. R. Jetti; Gerhard Laus; Rolfe H. Herber; Israel Nowik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 6795 - 6801
• a: 8.4 ± 0.001 Å
• b: 8.503 ± 0.001 Å
• c: 25.916 ± 0.004 Å
• α: 90°
• β: 94.353 ± 0.006°
• γ: 90°
• Cell volume: 1845.7 ± 0.4 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.1066
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No