Information card for entry 4114828

Structure parameters

• Common name: 5b, [Rc(CH)3Fc]+[PF6]-
• Chemical name: 1-(ruthenocenyl)-3-(ferrocenyl)allylium hexafluorophosphate
• Formula: C23 H21 F6 Fe P Ru
• Calculated formula: C23 H21 F6 Fe P Ru
• Title of publication: Metallocene-Terminated Allylium Salts: The Effect of End Group on Localization in Polymethines
• Authors of publication: Stephen Barlow; Lawrence M. Henling; Michael W. Day; William P. Schaefer; Jennifer C. Green; Tony Hascall; Seth R. Marder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 6285 - 6296
• a: 26.411 ± 0.006 Å
• b: 14.753 ± 0.003 Å
• c: 11.9 ± 0.003 Å
• α: 90°
• β: 112.92 ± 0.02°
• γ: 90°
• Cell volume: 4270.7 ± 1.8 ų
• Cell temperature: 84 K
• Ambient diffraction temperature: 84 K
• Number of distinct elements: 6
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 2.322
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No