Information card for entry 7050891

Structure parameters

• Formula: C26 H44 Cl4 N2 O8 U
• Calculated formula: C26 H44 Cl4 N2 O8 U
• SMILES: C(c1ccccc1)[NH+]1CCOCCOCC[NH+](Cc2ccccc2)CCOCCOCC1.O=[U](Cl)(Cl)(=O)(Cl)Cl.O.O
• Title of publication: Intramolecular C???H????? interactions influence the conformation of N,N???-dibenzyl-4,13-diaza-18-crown-6 molecules
• Authors of publication: Evans, David J.; Junk, Peter C.; Smith, Matthew K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 1043
• a: 8.782 ± 0.0018 Å
• b: 12.828 ± 0.003 Å
• c: 14.755 ± 0.003 Å
• α: 90°
• β: 90.16 ± 0.03°
• γ: 90°
• Cell volume: 1662.2 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No