Information card for entry 4133979

Structure parameters

• Chemical name: Ferrocene:hexafluorobenzene
• Formula: C16 H10 F6 Fe
• Calculated formula: C16 H10 F6 Fe
• Title of publication: Influence of Solvent in Crystal Engineering: A Significant Change to the Order-Disorder Transition in Ferrocene.
• Authors of publication: Bear, Joseph C.; Cockcroft, Jeremy K.; Williams, Jeffrey H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 4
• Pages of publication: 1731 - 1734
• a: 7.1683 ± 0.0005 Å
• b: 9.2643 ± 0.0006 Å
• c: 11.916 ± 0.0008 Å
• α: 76.588 ± 0.006°
• β: 77.763 ± 0.006°
• γ: 83.749 ± 0.006°
• Cell volume: 750.78 ± 0.09 ų
• Cell temperature: 304 K
• Ambient diffraction temperature: 304 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: B -1
• Hall space group symbol: -B 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No