Information card for entry 4327245

Structure parameters

• Formula: C30 H37 N11 O10
• Calculated formula: C30 H37 N11 O10
• SMILES: N(CCNC(=O)Nc1ccc(cc1)N(=O)=O)(CCNC(=O)Nc1ccc(cc1)N(=O)=O)CCNC(=O)Nc1ccc(cc1)N(=O)=O.CN(C)C=O
• Title of publication: Rugby-Ball-Shaped Sulfate-Water-Sulfate Adduct Encapsulated in a Neutral Molecular Receptor Capsule
• Authors of publication: D. Amilan Jose; D. Krishna Kumar; Bishwajit Ganguly; Amitava Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5817 - 5819
• a: 8 ± 0.002 Å
• b: 14.482 ± 0.004 Å
• c: 14.837 ± 0.004 Å
• α: 99.56 ± 0.004°
• β: 91.818 ± 0.004°
• γ: 93.915 ± 0.005°
• Cell volume: 1689.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No