Information card for entry 7212320

Structure parameters

• Formula: C33 H57 Cl4 N5 O23 S0
• Calculated formula: C33 H49 Cl4 N5 O23
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O1CCN2CCOc3c(C[NH2+]CC[NH+](CC[NH2+]Cc4ccccc4OCC2)CC[NH2+]Cc2c1cccc2)cccc3.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: 15.007 ± 0.005 Å
• b: 14.443 ± 0.003 Å
• c: 21.342 ± 0.006 Å
• α: 90°
• β: 95.48 ± 0.005°
• γ: 90°
• Cell volume: 4605 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No