Information card for entry 7212319

Structure parameters

• Formula: C33 H68 Cl3 N5 O13
• Calculated formula: C33 H48 Cl3 N5 O13
• SMILES: [Cl-].O1c2c(C[NH2+]CCN3CC[NH2+]Cc4c(OCCN(CC1)CCOc1c(C[NH2+]CC3)cccc1)cccc4)cccc2.[Cl-].O.O.O.O.O.O.O.O.O.O.[Cl-]
• 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: 13.079 ± 0.005 Å
• b: 14.156 ± 0.004 Å
• c: 14.444 ± 0.004 Å
• α: 107.729 ± 0.005°
• β: 98.846 ± 0.004°
• γ: 116.684 ± 0.006°
• Cell volume: 2139.2 ± 1.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No