Information card for entry 4514771

Structure parameters

• Formula: C47 H56 N2 Zn
• Calculated formula: C47 H56 N2 Zn
• SMILES: [Zn](=C1N(c2c(C(C)C)cccc2C(C)C)CCCCN1c1c(cccc1C(C)C)C(C)C)(C#Cc1ccc(cc1)C)C#Cc1ccc(cc1)C
• Title of publication: Low-Coordinate NHC‒Zinc Hydride Complexes Catalyze Alkyne C‒H Borylation and Hydroboration Using Pinacolborane
• Authors of publication: Procter, Richard J.; Uzelac, Marina; Cid, Jessica; Rushworth, Philip J.; Ingleson, Michael J.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 5760
• a: 19.3717 ± 0.001 Å
• b: 16.9243 ± 0.0007 Å
• c: 27.5305 ± 0.0016 Å
• α: 90°
• β: 101.738 ± 0.005°
• γ: 90°
• Cell volume: 8837.2 ± 0.8 ų
• Cell temperature: 150 ± 0.4 K
• Ambient diffraction temperature: 150 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No