Information card for entry 4029989

Structure parameters

• Formula: C7 H6 N4 S3
• Calculated formula: C7 H6 N4 S3
• SMILES: C12C(=NSS2)Sc2c(n(C)nc2C)N=1
• 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: 3.838 ± 0.0004 Å
• b: 7.3609 ± 0.0008 Å
• c: 16.283 ± 0.0017 Å
• α: 90°
• β: 92.324 ± 0.01°
• γ: 90°
• Cell volume: 459.63 ± 0.08 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No