Information card for entry 4029992

Structure parameters

• Formula: C14 H12 N8 S3
• Calculated formula: C14 H12 N8 S3
• SMILES: c1(c2c(n(C)n1)N1C(C#N)=Nc3c(C1(C#N)SSS2)c(C)nn3C)C
• 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: 9.7319 ± 0.0004 Å
• b: 18.6419 ± 0.0009 Å
• c: 9.2096 ± 0.0005 Å
• α: 90°
• β: 94.93 ± 0.004°
• γ: 90°
• Cell volume: 1664.63 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1222
• 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