Information card for entry 4511771

Structure parameters

• Formula: C7 H5 N2 S2
• Calculated formula: C7 H5 N2 S2
• SMILES: S1S[N]C(=N1)c1ccccc1
• Title of publication: Dithiadiazolyl Radicals—Structures and Charge Densities of Their Crystals and Co-Crystal
• Authors of publication: Domagała, Sławomir; Kosc, Krzysztof; Robinson, Sean W.; Haynes, Delia A.; Woźniak, Krzysztof
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4834
• a: 5.6515 ± 0.0002 Å
• b: 15.9119 ± 0.0004 Å
• c: 32.7063 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2941.15 ± 0.15 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0132
• Residual factor for significantly intense reflections: 0.0132
• Weighted residual factors for significantly intense reflections: 0.0134
• Weighted residual factors for all reflections included in the refinement: 0.0134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.662
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No