Information card for entry 2233445

Structure parameters

• Chemical name: 2-Amino-5-methyl-6-methylsulfanyl-4-phenylbenzene-1,3-dicarbonitrile
• Formula: C16 H13 N3 S
• Calculated formula: C16 H13 N3 S
• SMILES: S(c1c(c(N)c(c(c1C)c1ccccc1)C#N)C#N)C
• Title of publication: 2-Amino-5-methyl-6-methylsulfanyl-4-phenylbenzene-1,3-dicarbonitrile
• Authors of publication: Liu, Xuan; Tang, Jianhong; Huang, Yunqiao; Zhang, Huawei; Li, Jiarong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o449
• a: 8.959 ± 0.002 Å
• b: 9.123 ± 0.002 Å
• c: 10.124 ± 0.0019 Å
• α: 65.843 ± 0.007°
• β: 68.362 ± 0.008°
• γ: 88.754 ± 0.01°
• Cell volume: 693.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes