Information card for entry 4111688

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: 13.6067 ± 0.0009 Å
• b: 8.1374 ± 0.0004 Å
• c: 17.5031 ± 0.0009 Å
• α: 90°
• β: 109.835 ± 0.003°
• γ: 90°
• Cell volume: 1823.02 ± 0.18 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No