Information card for entry 1545545

Structure parameters

• Formula: C16 H15 N6 O2 Pb S2
• Calculated formula: C16 H15 N6 O2 Pb S2
• SMILES: [Pb]12(SC#N)(SC#N)OC(=N[N]1=C(C)c1cccc[n]21)c1ccncc1.CO
• Title of publication: FDHALO17: Prospects for 207Pb Solid-State NMR Studies of Lead Tetrel Bonds
• Authors of publication: Southern, Scott Alexander; Errulat, Dylan; Frost, Jamie; Gabidullin, Bulat; Bryce, David L.
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 12.964 ± 0.004 Å
• b: 8.401 ± 0.003 Å
• c: 18.917 ± 0.006 Å
• α: 90°
• β: 105.216 ± 0.003°
• γ: 90°
• Cell volume: 1988 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.031
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No