Information card for entry 7001872

Structure parameters

• Formula: C33 H64 F13 N5 O10 Si2
• Calculated formula: C33 H60 F13 N5 O10 Si2
• SMILES: [Si](F)(F)(F)(F)([F-])[F-].[Si](F)(F)(F)(F)([F-])[F-].[F-].O1c2cc(C[NH2+]CC[NH+]3CC[NH2+]Cc4cc(OCC[NH+](CCOc5cc(C[NH2+]CC3)ccc5)CC1)ccc4)ccc2.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: 12.159 ± 0.003 Å
• b: 12.38 ± 0.004 Å
• c: 17.531 ± 0.006 Å
• α: 88.185 ± 0.005°
• β: 71.322 ± 0.004°
• γ: 61.202 ± 0.004°
• Cell volume: 2166.7 ± 1.2 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: 0.1014
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No