Information card for entry 4331966

Structure parameters

• Formula: C7 H3 N2 S2
• Calculated formula: C7 H3 N2 S2
• SMILES: S1[N]Sc2c1c(ccc2)C#N
• Title of publication: Spin Transitions in a Dithiazolyl Radical: Preparation, Crystal Structures, and Magnetic Properties of 3-Cyanobenzo-1,3,2-dithiazolyl, C7H3S2N2•
• Authors of publication: Alberola, Antonio; Collis, Rebecca J.; Humphrey, Simon M.; Less, Robert J.; Rawson, Jeremy M.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1903 - 1905
• a: 7.1713 ± 0.0003 Å
• b: 14.2753 ± 0.0005 Å
• c: 14.0175 ± 0.0006 Å
• α: 90°
• β: 93.449 ± 0.002°
• γ: 90°
• Cell volume: 1432.41 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No