Information card for entry 4106328

Structure parameters

• Formula: C17 H13 N3 O2 S3 Zn
• Calculated formula: C17 H13 N3 O2 S3 Zn
• SMILES: [Zn]123(OC=O)[n]4c(SC3(Sc3[n]1cccc3)Sc1[n]2cccc1)cccc4
• 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: 14.0412 ± 0.0009 Å
• b: 14.5162 ± 0.001 Å
• c: 9.1317 ± 0.0006 Å
• α: 90°
• β: 96.085 ± 0.001°
• γ: 90°
• Cell volume: 1850.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No