Information card for entry 4064092

Structure parameters

• Formula: C22 H17 Br Fe
• Calculated formula: C22 H17 Br Fe
• SMILES: BrC1=Cc2ccc3C=C([c]45[cH]6[Fe]789%10%11%124([cH]4[cH]7[cH]8[cH]9[cH]%104)[cH]5[cH]%11[cH]6%12)Cc3c2C1
• Title of publication: Single Two-Electron Transfers and Successive One-Electron Transfers in Biferrocenyl−Indacene Isomers§
• Authors of publication: Donoli, Alessandro; Bisello, Annalisa; Cardena, Roberta; Benetollo, Franco; Ceccon, Alberto; Santi, Saverio
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1116
• a: 7.863 ± 0.002 Å
• b: 20.879 ± 0.003 Å
• c: 11.042 ± 0.003 Å
• α: 90°
• β: 106.14 ± 0.03°
• γ: 90°
• Cell volume: 1741.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No