Information card for entry 4029718

Structure parameters

• Formula: C23 H23 Cl Fe N2 O2
• Calculated formula: C23 H23 Cl Fe N2 O2
• SMILES: [Fe]12345678([c]9(C%10=N[C@@H](C(C)C)CO%10)[cH]1[cH]2[cH]5[c]49C(=O)Nc1ccc(Cl)cc1)[cH]1[cH]7[cH]8[cH]6[cH]31
• Title of publication: Rh(III)-catalyzed directed C-H bond amidation of ferrocenes with isocyanates.
• Authors of publication: Takebayashi, Satoshi; Shizuno, Tsubasa; Otani, Takashi; Shibata, Takanori
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 1844 - 1848
• a: 9.7263 ± 0.0006 Å
• b: 12.2692 ± 0.0007 Å
• c: 17.1677 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2048.7 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No