Information card for entry 4107977

Structure parameters

• Formula: C15 H22 Fe
• Calculated formula: C15 H22 Fe
• SMILES: [Fe]1234567([CH]8=[CH]1C2CCCCC8)([CH2]=[CH2]3)[cH]1[cH]7[cH]6[cH]5[cH]41
• Title of publication: Preparation, Structure, and Reactivity of Nonstabilized Organoiron Compounds. Implications for Iron-Catalyzed Cross Coupling Reactions
• Authors of publication: Alois Fürstner; Rubén Martin; Helga Krause; Günter Seidel; Richard Goddard; Christian W. Lehmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8773 - 8787
• a: 15.4528 ± 0.0002 Å
• b: 7.3077 ± 0.0001 Å
• c: 11.5264 ± 0.0002 Å
• α: 90°
• β: 103.277 ± 0.001°
• γ: 90°
• Cell volume: 1266.82 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No