Information card for entry 1503216

Structure parameters

• Common name: pyrSO2
• Formula: C16 H8 N2 O2 S
• Calculated formula: C16 H8 N2 O2 S
• SMILES: C12C(c3cccc4ccc5cccc1c5c34)=NS(=O)(=O)N=2
• Title of publication: Synthesis of π-extended thiadiazole (oxides) and their electronic properties.
• Authors of publication: Linder, Thomas; Badiola, Eider; Baumgartner, Thomas; Sutherland, Todd C.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4520 - 4523
• a: 11.4588 ± 0.0006 Å
• b: 15.8146 ± 0.0006 Å
• c: 6.8807 ± 0.0003 Å
• α: 90°
• β: 102.5 ± 0.003°
• γ: 90°
• Cell volume: 1217.34 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1479
• Residual factor for significantly intense reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.3073
• Weighted residual factors for all reflections included in the refinement: 0.3323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No