Information card for entry 4514773

Structure parameters

• Chemical name: [(7DiPP)ZnPh2]
• Formula: C41 H52 N2 Zn
• Calculated formula: C41 H52 N2 Zn
• SMILES: [Zn](=C1N(CCCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1
• 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: 20.3293 ± 0.0008 Å
• b: 9.7719 ± 0.0004 Å
• c: 18.4536 ± 0.0008 Å
• α: 90°
• β: 106.688 ± 0.005°
• γ: 90°
• Cell volume: 3511.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0656
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No