Information card for entry 4023263

Structure parameters

• Formula: C10 H7 N3 S2
• Calculated formula: C10 H7 N3 S2
• SMILES: C1(=C(C(=S)N)C#N)Nc2c(cccc2)S1
• Title of publication: A Rich Array of Reactions of Cyanomonothiocarbonylmalonamides RNHCSCH(CN)CONHR' and Their Thioenols RNHC(SH)=C(CN)CONHR'
• Authors of publication: Ahmad Basheer; Zvi Rappoport
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1386 - 1396
• a: 4.3559 ± 0.0003 Å
• b: 17.3837 ± 0.001 Å
• c: 13.9844 ± 0.0008 Å
• α: 90°
• β: 95.585 ± 0.001°
• γ: 90°
• Cell volume: 1053.9 ± 0.11 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 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: 0.041
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No