Information card for entry 7115209

Structure parameters

• Chemical name: 1,3-Bis(ferrocenyl)allylium hexafluorophosphate
• Formula: C23 H21 F6 Fe2 P
• Calculated formula: C23 H18 F6 Fe2 P
• Title of publication: Effect of the end-groups upon delocalisation in polymethines: the first crystallographically characterised bond-alternated cyanine
• Authors of publication: Barlow, Stephen; Henling, Lawrence M.; Day, Michael W.; Marder, Seth R.; Marder, Seth R.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 16
• Pages of publication: 1567
• a: 14.42 ± 0.003 Å
• b: 12.267 ± 0.002 Å
• c: 24.062 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4256.3 ± 1.4 ų
• Cell temperature: 83 K
• Ambient diffraction temperature: 83 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 2.656
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No