Information card for entry 4510077

Structure parameters

• Chemical name: 1,2-Bis-((4,6-Dimethyl-nicotinonitrile-yl)-sulfanyl)-benzene
• Formula: C24 H22 N4 S2
• Calculated formula: C24 H22 N4 S2
• SMILES: c1(c(c(cc(C)n1)C)C#N)SCc1ccccc1CSc1c(c(cc(C)n1)C)C#N
• Title of publication: Polymorphic Signature of the Anti-inflammatory Activity of 2,2′-{[1,2-Phenylenebis(methylene)]bis(sulfanediyl)}bis(4,6-dimethylnicotinonitrile)
• Authors of publication: Dubey, Rashmi; Singh, Praveen; Singh, Ajeet K.; Yadav, Manoj K.; Swati, D.; Vinayak, Manjula; Puerta, Carmen; Valerga, Pedro; Ravi Kumar, K.; Sridhar, B.; Tewari, Ashish K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1347
• a: 10.6469 ± 0.001 Å
• b: 18.7554 ± 0.0017 Å
• c: 11.2374 ± 0.001 Å
• α: 90°
• β: 93.539 ± 0.002°
• γ: 90°
• Cell volume: 2239.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No