Information card for entry 4085643

Structure parameters

• Formula: C28 H34 Fe
• Calculated formula: C28 H34 Fe
• SMILES: [Fe]12345678([c]9([c]%101CC=CC[c]2%10[c]13cc(cc[c]491)C)CC(C)=C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• Title of publication: Enantioselective Desymmetrization of 1,2,3-Trisubstituted Metallocenes by Molybdenum-Catalyzed Asymmetric Intraannular Ring-Closing Metathesis
• Authors of publication: Arae, Sachie; Nakajima, Kiyohiko; Takahashi, Tamotsu; Ogasawara, Masamichi
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1197
• a: 25.696 ± 0.006 Å
• b: 11.568 ± 0.003 Å
• c: 7.74 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300.7 ± 1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No