Information card for entry 4112993

Structure parameters

• Formula: C24 H65 F14 N7 O7 Si2
• Calculated formula: C24 H61 F14 N7 O7 Si2
• SMILES: [Si](F)(F)(F)(F)([F-])[F-].[Si](F)(F)(F)(F)([F-])[F-].[NH2+]1CCC[NH2+]Cc2cc3C[NH2+]CCC[NH2+]CCN(CC[NH2+]CCC[NH2+]Cc(c3)c2)CC1.[F-].[F-].O.O.O.O.O.O.O
• Title of publication: A Highly Efficient, Preorganized Macrobicyclic Receptor for Halides Based on CH... and NH...Anion Interactions
• Authors of publication: Christos A. Ilioudis; Derek A. Tocher; Jonathan W. Steed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 12395 - 12402
• a: 14.0345 ± 0.0009 Å
• b: 15.9137 ± 0.001 Å
• c: 17.6318 ± 0.0011 Å
• α: 90°
• β: 96.2392 ± 0.0045°
• γ: 90°
• Cell volume: 3914.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No