Information card for entry 4327244

Structure parameters

• Formula: C27 H30 N10 O9
• Calculated formula: C27 H30 N10 O9
• SMILES: N(CCNC(=O)Nc1ccc(cc1)N(=O)=O)(CCNC(=O)Nc1ccc(cc1)N(=O)=O)CCNC(=O)Nc1ccc(cc1)N(=O)=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: 8.9805 ± 0.0014 Å
• b: 13.021 ± 0.002 Å
• c: 13.71 ± 0.002 Å
• α: 90.878 ± 0.004°
• β: 108.591 ± 0.003°
• γ: 102.259 ± 0.004°
• Cell volume: 1478.9 ± 0.4 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: 0.1793
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No