Information card for entry 7211663

Structure parameters

• Formula: C33 H55 N5 O21 S4
• Calculated formula: C33 H54 N5 O21 S4
• SMILES: S(=O)(=O)([O-])O.S(=O)(=O)([O-])O.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])O.O1CC[NH+]2CCOc3ccccc3C[NH2+]CC[NH+](CC[NH2+]Cc3c1cccc3)CC[NH2+]Cc1c(OCC2)cccc1.O.O
• Title of publication: Diversity of binding of sulfate and nitrate anions with laterally asymmetric aza cryptands
• Authors of publication: Das, Madhab C.; Ghosh, Sujit K.; Bharadwaj, Parimal K.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 413
• a: 18.732 ± 0.006 Å
• b: 12.684 ± 0.005 Å
• c: 19.629 ± 0.007 Å
• α: 90°
• β: 113.496 ± 0.004°
• γ: 90°
• Cell volume: 4277 ± 3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No