Information card for entry 4106330

Structure parameters

• Formula: C24 H21 N3 O2 S3 Zn
• Calculated formula: C24 H21 N3 O2 S3 Zn
• SMILES: [Zn]1234([n]5c(SC4(Sc4[n]1cccc4)Sc1[n]2cccc1)cccc5)OC(=[O]3)C.c1ccccc1
• Title of publication: Synthesis, Structure, and Reactivity of a Mononuclear Organozinc Hydride Complex: Facile Insertion of CO2 into a Zn-H Bond and CO2-Promoted Displacement of Siloxide Ligands
• Authors of publication: Wesley Sattler; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9708 - 9711
• a: 9.378 ± 0.0006 Å
• b: 10.1829 ± 0.0006 Å
• c: 13.4332 ± 0.0008 Å
• α: 70.77 ± 0.001°
• β: 84.296 ± 0.001°
• γ: 83.607 ± 0.001°
• Cell volume: 1201.01 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No