Information card for entry 7212322

Structure parameters

• Formula: C33 H61 Cl2 N5 O13 S
• Calculated formula: C33 H61 Cl2 N5 O13 S
• SMILES: [Cl-].[Cl-].S(=O)(=O)([O-])[O-].O1c2cccc(C[NH2+]CC[NH+]3CC[NH2+]Cc4cc(OCCN(CC1)CCOc1cc(C[NH2+]CC3)ccc1)ccc4)c2.O.O.O.O.O.O
• Title of publication: Binding of various anions in laterally non-symmetric aza-oxa cryptands through H-bonds: characterization of water clusters of different nuclearity
• Authors of publication: Das, Madhab C.; Ghosh, Sujit K.; Sen, Susan; Bharadwaj, Parimal K.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2967
• a: 9.465 ± 0.004 Å
• b: 26.756 ± 0.006 Å
• c: 16.27 ± 0.005 Å
• α: 90°
• β: 93.333 ± 0.006°
• γ: 90°
• Cell volume: 4113 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0945
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No