Information card for entry 4114827

Structure parameters

• Common name: 4a, [Fc(CH)3Fc"]+[BF4]-
• Chemical name: 1-ferrocenyl-3-(2,3,4,5,1',2',3'4'-octamethylferrocenyl)allylium tetrafluoroborate
• Formula: C31 H37 B F4 Fe2
• Calculated formula: C31 H37 B F4 Fe2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)C=C[CH+][c]12[Fe]345789%10([cH]%11[c]%10([c]3([c]4([c]5%11C)C)C)C)[c]1([c]7([c]8([c]92C)C)C)C.[B](F)(F)(F)[F-]
• 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: 8.702 ± 0.003 Å
• b: 20.419 ± 0.004 Å
• c: 15.446 ± 0.003 Å
• α: 90°
• β: 93.24 ± 0.02°
• γ: 90°
• Cell volume: 2740.2 ± 1.2 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.1132
• Goodness-of-fit parameter for all reflections: 2.73
• Goodness-of-fit parameter for significantly intense reflections: 2.73
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No