Information card for entry 7223077

Structure parameters

• Formula: C41 H37 N5 O4 S
• Calculated formula: C41 H37 N5 O4 S
• SMILES: S(=O)(=O)(N(CCOc1n(nc(c2ccccc2)c1)c1ccccc1)CCOc1n(nc(c2ccccc2)c1)c1ccccc1)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: 16.2384 ± 0.0011 Å
• b: 7.5985 ± 0.0005 Å
• c: 29.12 ± 0.002 Å
• α: 90°
• β: 94.364 ± 0.006°
• γ: 90°
• Cell volume: 3582.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1634
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No