Information card for entry 4114826

Structure parameters

• Common name: 3c, [Rc(CH)3Rc]+[BAr'4]-
• Chemical name: 1,3-bis(ruthenocenyl)allylium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
• Formula: C55 H33 B F24 Ru2
• Calculated formula: C55 H33 B F24 Ru2
• 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: 16.5037 ± 0.0006 Å
• b: 18.7047 ± 0.0003 Å
• c: 18.3623 ± 0.0005 Å
• α: 90°
• β: 111.946 ± 0.002°
• γ: 90°
• Cell volume: 5257.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No