Information card for entry 4518163

Structure parameters

• Formula: C22 H30 B Fe N
• Calculated formula: C22 H30 B Fe N
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7([cH]81)[C@@H]([N](C)(C)[BH3])CCCc1ccccc1
• Title of publication: Chiral Ugi-Type Amines: Practical Synthesis, Ligand Development, and Asymmetric Catalysis
• Authors of publication: Dong, Wu-Wei; Li, Yi-Nan; Chang, Xin; Shen, Chong; Wang, Chun-Jiang
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 12954 - 12959
• a: 9.618 Å
• b: 14.2124 ± 0.0001 Å
• c: 14.4586 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1976.42 ± 0.019 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0173
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No