Information card for entry 4106326

Structure parameters

• Formula: C17 H15 N3 S3 Zn
• Calculated formula: C17 H15 N3 S3 Zn
• SMILES: [Zn]12([n]3c(SC2(Sc2[n]1cccc2)Sc1ncccc1)cccc3)C
• 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: 9.174 ± 0.007 Å
• b: 14.901 ± 0.011 Å
• c: 27.65 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3780 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No