Information card for entry 4331967

Structure parameters

• Formula: C7 H3 N2 S2
• Calculated formula: C7 H3 N2 S2
• SMILES: S1[N]Sc2c1cccc2C#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: 3.6651 ± 0.0004 Å
• b: 14.3329 ± 0.0013 Å
• c: 14.0592 ± 0.0018 Å
• α: 90°
• β: 94.135 ± 0.004°
• γ: 90°
• Cell volume: 736.63 ± 0.14 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No