Information card for entry 4084196

Structure parameters

• Formula: C15 H18 Fe O
• Calculated formula: C15 H18 Fe O
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C(=O)C(C)(C)C
• Title of publication: From Ferrocenecarbonitriles to Ferrocenylimines: Synthesis, Structure, and Reaction Chemistry
• Authors of publication: Strehler, Frank; Hildebrandt, Alexander; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4279
• a: 5.915 ± 0.0002 Å
• b: 15.6909 ± 0.0006 Å
• c: 13.4775 ± 0.0005 Å
• α: 90°
• β: 92.48 ± 0.003°
• γ: 90°
• Cell volume: 1249.7 ± 0.08 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.041
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No