Information card for entry 1557304

Structure parameters

• Chemical name: 2,2'-[Methylenebis(sulfanediyl)]bis(pyridine 1-oxide)
• Formula: C11 H10 N2 O2 S2
• Calculated formula: C11 H10 N2 O2 S2
• SMILES: S(c1n(=O)cccc1)CSc1n(=O)cccc1
• Title of publication: 2,2'-[Methylenebis(sulfanediyl)]bis(pyridine 1-oxide)
• Authors of publication: Siegel, David J.; Howarth, Alexis N.; Traver, Joseph R.; Hillesheim, Patrick C.; Zeller, Matthias; Mirjafari, Arsalan
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 2
• Pages of publication: x200171
• a: 4.1658 ± 0.0002 Å
• b: 10.4706 ± 0.0006 Å
• c: 12.7624 ± 0.0007 Å
• α: 90°
• β: 95.958 ± 0.002°
• γ: 90°
• Cell volume: 553.67 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes