Information card for entry 4133977

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: 7.167 ± 0.0004 Å
• b: 9.2494 ± 0.0006 Å
• c: 11.888 ± 0.001 Å
• α: 76.621 ± 0.006°
• β: 77.687 ± 0.006°
• γ: 83.786 ± 0.005°
• Cell volume: 747.6 ± 0.09 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0377
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No