Information card for entry 4117430

Structure parameters

• Formula: C27 H24 F12 Fe N2 P2
• Calculated formula: C27 H24 F12 Fe N2 P2
• SMILES: [Fe]12345678([c]9([cH]1[cH]3[cH]5[cH]79)c1ccc([n+]3ccc(cc3)c3cc[n+](cc3)C)cc1)[cH]1[cH]2[cH]4[cH]6[cH]81.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Redox Control of Rotary Motions in Ferrocene-Based Elemental Ball Bearings
• Authors of publication: Adriana Iordache; Mircea Oltean; Anne Milet; Fabrice Thomas; Benoît Baptiste; Eric Saint-Aman; Christophe Bucher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2653 - 2671
• a: 11.687 ± 0.004 Å
• b: 7.864 ± 0.003 Å
• c: 31.44 ± 0.01 Å
• α: 90°
• β: 97.86 ± 0.01°
• γ: 90°
• Cell volume: 2862.4 ± 1.7 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections: 1.944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No