Information card for entry 7043723

Structure parameters

• Formula: C46 H59 Fe2 N
• Calculated formula: C46 H59 Fe2 N
• Title of publication: Control over cyclisation sequences of 1,1’-bifunctional octamethylferrocenes to ferrocenophanes
• Authors of publication: Roemer, Max; Wild, Duncan Andrew; Skelton, Brian W.; Sobolev, Alexandre N.; Nealon, Gareth; Piggott, Matthew; Koutsantonis, George
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 17.2794 ± 0.0009 Å
• b: 8.5648 ± 0.0007 Å
• c: 25.8751 ± 0.0013 Å
• α: 90°
• β: 93.573 ± 0.005°
• γ: 90°
• Cell volume: 3821.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1025
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No