Information card for entry 7211667

Structure parameters

• Formula: C33 H54 N8 O18 S
• Calculated formula: C33 H50 N8 O18 S
• SMILES: S(=O)(=O)(O)[O-].O1c2cccc(C[NH2+]CC[NH+]3CC[NH2+]Cc4cccc(OCCN(CC1)CCOc1cccc(C[NH2+]CC3)c1)c4)c2.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].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: 9.81 ± 0.003 Å
• b: 25.932 ± 0.006 Å
• c: 16.314 ± 0.005 Å
• α: 90°
• β: 98.869 ± 0.006°
• γ: 90°
• Cell volume: 4101 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No