Information card for entry 1503214

Structure parameters

• Common name: pyrS
• Formula: C16 H8 N2 S
• Calculated formula: C16 H8 N2 S
• SMILES: c12c(c3cccc4ccc5cccc1c5c34)nsn2
• 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: 17.1841 ± 0.0009 Å
• b: 3.8524 ± 0.0002 Å
• c: 34.3919 ± 0.0017 Å
• α: 90°
• β: 95.801 ± 0.0015°
• γ: 90°
• Cell volume: 2265.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1201
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2663
• Weighted residual factors for all reflections included in the refinement: 0.2817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No