Information card for entry 7223078

Structure parameters

• Formula: C27 H29 N5 O4 S
• Calculated formula: C27 H29 N5 O4 S
• SMILES: S(=O)(=O)(N(CCn1c(C)cc(c(c1=O)C#N)C)CCn1c(=O)c(c(cc1C)C)C#N)c1ccc(cc1)C
• Title of publication: Face-to-Face Stacking in Sulfonamide Based Bis-ethylene Bridged Heteroaromatic Dimers
• Authors of publication: Kumar, Ranjeet; Rai, Sunil Kumar; Singh, Praveen; Gaurav, Archana; Yadav, Pratima; Khanna, Ranjana S.; Gupta, Hariom; Tewari, Ashish Kumar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.2941 ± 0.0009 Å
• b: 7.3475 ± 0.001 Å
• c: 25.047 ± 0.003 Å
• α: 85.954 ± 0.01°
• β: 85.943 ± 0.01°
• γ: 82.508 ± 0.011°
• Cell volume: 1325 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1439
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No