Information card for entry 7151850

Structure parameters

• Formula: C30 H30 N10 O3
• Calculated formula: C30 H30 N10 O3
• SMILES: N(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: 8.7312 ± 0.0011 Å
• b: 12.84 ± 0.0017 Å
• c: 13.682 ± 0.0018 Å
• α: 91.989 ± 0.003°
• β: 107.888 ± 0.002°
• γ: 100.753 ± 0.002°
• Cell volume: 1427.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1273
• 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