Information card for entry 4514769

Structure parameters

• Chemical name: 7DiPPZnPhNTf2
• Formula: C37 H47 F6 N3 O4 S2 Zn
• Calculated formula: C37 H47 F6 N3 O4 S2 Zn
• SMILES: [Zn]1(OS(=O)(=NS(=[O]1)(=O)C(F)(F)F)C(F)(F)F)(=C1N(c2c(C(C)C)cccc2C(C)C)CCCCN1c1c(C(C)C)cccc1C(C)C)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: 19.3499 ± 0.0009 Å
• b: 20.6938 ± 0.0007 Å
• c: 20.4521 ± 0.001 Å
• α: 90°
• β: 105.975 ± 0.005°
• γ: 90°
• Cell volume: 7873.2 ± 0.6 ų
• Cell temperature: 150 ± 0.3 K
• Ambient diffraction temperature: 150 ± 3 K
• Number of distinct elements: 7
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No