Information card for entry 7151849

Structure parameters

• Formula: C30 H32 N10 O7 S
• Calculated formula: C30 H32 N10 O7 S
• SMILES: S(=O)(=O)(O)[O-].[NH+](CCNC(=O)Nc1ccc(cc1)C#N)(CCNC(=O)Nc1ccc(cc1)C#N)CCNC(=O)Nc1ccc(cc1)C#N
• Title of publication: Seven-coordinate anion complex with a tren-based urea: Binding discrepancy of hydrogen sulfate in solid and solution states
• Authors of publication: Pramanik, Avijit; Thompson, Bethtrice; Hayes, Trina; Tucker, Kimberly; Powell, Douglas R.; Bonnesen, Peter V.; Ellis, Erick D.; Lee, Ken S.; Yu, Hongtao; Hossain, Md. Alamgir
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 4444
• a: 12.696 ± 0.002 Å
• b: 12.411 ± 0.002 Å
• c: 20.491 ± 0.004 Å
• α: 90°
• β: 103.912 ± 0.009°
• γ: 90°
• Cell volume: 3134.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1064
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No