Information card for entry 7201211

Structure parameters

• Common name: 4-phenyl-1,2,3,5-dithiadiazolyl
• Formula: C7 H5 N2 S2
• Calculated formula: C7 H5 N2 S2
• SMILES: S1S[N]C(=N1)c1ccccc1
• Title of publication: Co-crystallisation of thiazyl radicals: preparation and crystal structure of [PhCNSSN][C6F5CNSSN]
• Authors of publication: Allen, Charlotte; Haynes, Delia A.; Pask, Christopher M.; Rawson, Jeremy M.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2048
• a: 15.9893 ± 0.0004 Å
• b: 32.8544 ± 0.0005 Å
• c: 5.6968 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2992.64 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No