Information card for entry 7001871

Structure parameters

• Formula: C33 H64 F9 N5 O10 Si
• Calculated formula: C33 H64 F9 N5 O10 Si
• SMILES: [Si](F)(F)(F)(F)([F-])[F-].[F-].[F-].[F-].O1CC[NH+]2CCOc3cccc(c3)C[NH2+]CC[NH+](CC[NH2+]Cc3cccc1c3)CC[NH2+]Cc1cccc(OCC2)c1.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: 11.762 ± 0.005 Å
• b: 11.918 ± 0.005 Å
• c: 15.452 ± 0.006 Å
• α: 90.596 ± 0.005°
• β: 94.297 ± 0.004°
• γ: 110.375 ± 0.005°
• Cell volume: 2023.3 ± 1.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No