Information card for entry 1571809

Structure parameters

• Formula: C42 H59 N5 O2 Zr
• Calculated formula: C42 H59 N5 O2 Zr
• SMILES: [Zr]123456(OC(=[N]2CC(C[N]3=C(O1)N(C(C)C)C(C)C)(C)C)N(C(C)C)C(C)C)N(c1ccccc1)C(c1ccccc1)C[CH]5=[CH]6C4c1ccccc1
• Title of publication: Understanding mechanism driven regioselectivity in zirconium-catalysed hydroaminoalkylation: homoallylic amines from conjugated dienes.
• Authors of publication: Nuñez Bahena, Erick; Hosseini, Kimia; Curto, Sheila Galván; Schafer, Laurel L.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10571 - 10576
• a: 10.6003 ± 0.0006 Å
• b: 13.7655 ± 0.0007 Å
• c: 15.6971 ± 0.0008 Å
• α: 79.49 ± 0.002°
• β: 72.182 ± 0.002°
• γ: 67.933 ± 0.002°
• Cell volume: 2014.97 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No