Information card for entry 4501613

Structure parameters

• Formula: C72 H120 N8 O30 S9
• Calculated formula: C72 H120 N8 O30 S9
• SMILES: s1c2C[NH2+]CCN3CC[NH2+]Cc4sc(C[NH2+]CCN(CC[NH2+]Cc1cc2)CC[NH2+]Cc1sc(C[NH2+]CC3)cc1)cc4.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Formation of an Amine-Water Cyclic Pentamer: A New Type of Water Cluster in a Polyazacryptand.
• Authors of publication: Saeed, Musabbir A.; Wong, Bryan M.; Fronczek, Frank R.; Venkatraman, Ramaiyer; Hossain, Md Alamgir
• Journal of publication: Crystal growth & design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1486 - 1488
• a: 16.8712 ± 0.001 Å
• b: 23.3371 ± 0.0015 Å
• c: 23.105 ± 0.0015 Å
• α: 90°
• β: 98.551 ± 0.003°
• γ: 90°
• Cell volume: 8995.9 ± 1 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 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: 0.0928
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No