Information card for entry 4072325

Structure parameters

• Formula: C31 H34 Fe N4
• Calculated formula: C31 H34 Fe N4
• SMILES: [Fe]123456789[c]%10(CC%11C(C(CC(=C%11C[c]%115[cH]6[cH]7[cH]8[cH]9%11)C)(C#N)C#N)(C#N)C#N)[c]1([cH]2[c]3([cH]4%10)C(C)(C)C)C(C)(C)C
• 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: 9.0356 ± 0.0003 Å
• b: 27.0393 ± 0.0008 Å
• c: 11.4976 ± 0.0003 Å
• α: 90°
• β: 97.113 ± 0.001°
• γ: 90°
• Cell volume: 2787.43 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No