Information card for entry 4106329

Structure parameters

• Formula: C16 H12 N6 S3 Zn
• Calculated formula: C16 H12 N6 S3 Zn
• SMILES: [Zn]123([n]4c(SC3(Sc3[n]1cccc3)Sc1[n]2cccc1)cccc4)N=N#N
• 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: 13.598 ± 0.003 Å
• b: 9.344 ± 0.002 Å
• c: 13.935 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1770.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No