Information card for entry 4114825

Structure parameters

• Common name: 2b, [Fc"(CH)3Fc"]+[PF6]-
• Chemical name: 1,3-bis(2,3,4,5,1',2',3',4'-octamethylferrocen-1-yl)allylium hexafluorophosphate
• Formula: C39 H53 F6 Fe2 P
• Calculated formula: C39 H53 F6 Fe2 P
• SMILES: [Fe]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)/C=C/[CH+][c]12[Fe]349%10%11%12%13([c]1([c]3([c]4([c]29C)C)C)C)[cH]1[c]%10([c]%11([c]%12([c]%131C)C)C)C)[cH]1[c]5([c]6([c]7([c]81C)C)C)C.[P](F)(F)(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: 9.446 ± 0.003 Å
• b: 17.746 ± 0.005 Å
• c: 21.634 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3626.5 ± 1.9 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.507
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No