Information card for entry 4072324

Structure parameters

• Formula: C17 H18 Fe
• Calculated formula: C17 H18 Fe
• SMILES: [Fe]123456789[c]%10(CC(=CC[c]%115[cH]6[cH]7[cH]8[cH]9%11)C(=C)C)[cH]1[cH]2[cH]3[cH]4%10
• Title of publication: Preparation of [4]- and [5]Ferrocenophanes by Ruthenium-Catalyzed Ring-Closing Ene−Yne Metathesis
• Authors of publication: Ogasawara, Masamichi; Watanabe, Susumu; Nakajima, Kiyohiko; Takahashi, Tamotsu
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6565
• a: 5.8485 ± 0.0002 Å
• b: 17.0481 ± 0.0005 Å
• c: 12.987 ± 0.0004 Å
• α: 90°
• β: 92.072 ± 0.001°
• γ: 90°
• Cell volume: 1294.03 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No