Information card for entry 7204008

Structure parameters

• Formula: C7 H6 N S2
• Calculated formula: C7 H6 N S2
• SMILES: S1[N]Sc2c1cc(cc2)C
• Title of publication: Structure and magnetic properties of a sulfur‒nitrogen radical, methylbenzodithiazolyl
• Authors of publication: McManus, Gordon D.; Rawson, Jeremy M.; Feeder, Neil; Palacio, Fernando; Oliete, Patricia
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 2001
• a: 16.778 ± 0.006 Å
• b: 14.757 ± 0.004 Å
• c: 5.851 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1448.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections: 0.1315
• Weighted residual factors for significantly intense reflections: 0.1153
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No