Information card for entry 4029993

Structure parameters

• Formula: C7 H6 N4 S3
• Calculated formula: C7 H6 N4 S3
• SMILES: s1ssc(nc2n(nc(c12)C)C)C#N
• Title of publication: Synthesis of fused 1,2,4-dithiazines and 1,2,3,5-trithiazepines.
• Authors of publication: Koyioni, Maria; Manoli, Maria; Koutentis, Panayiotis A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9717 - 9727
• a: 7.8861 ± 0.0006 Å
• b: 8.2893 ± 0.001 Å
• c: 8.3398 ± 0.0009 Å
• α: 113.381 ± 0.011°
• β: 99.47 ± 0.008°
• γ: 97.678 ± 0.008°
• Cell volume: 481.53 ± 0.1 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No