Information card for entry 7001873

Structure parameters

• Formula: C66 H159 Cl5 N10 O38
• Calculated formula: C66 H140 Cl5 N10 O38
• SMILES: C1COc2cccc(c2)C[NH2+]CC[NH+]2CC[NH2+]Cc3cccc(c3)OCCN1CCOc1cccc(c1)C[NH2+]CC2.[Cl-].[Cl-].O.O.[OH-].[OH-].O.O.O.C1COc2cccc(c2)C[NH2+]CC[NH+]2CC[NH2+]Cc3cccc(c3)OCCN1CCOc1cccc(c1)C[NH2+]CC2.[Cl-].[Cl-].O.O.O.O.[OH-].O.O.O.O.O.O.[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Halide binding in laterally non-symmetric aza-oxa cryptands through N/O/C‒H⋯halide interactions with characterization of small water clusters
• Authors of publication: Das, Madhab C.; Ghosh, Sujit K.; Bharadwaj, Parimal K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 33
• Pages of publication: 6496 - 6506
• a: 21.475 ± 0.005 Å
• b: 21.475 ± 0.005 Å
• c: 21.475 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9904 ± 4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 213
• Hermann-Mauguin space group symbol: P 41 3 2
• Hall space group symbol: P 4bd 2ab 3
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No