Information card for entry 7050890

Structure parameters

• Formula: C26 H42 N6 O22 U2
• Calculated formula: C26 H42 N6 O22 U2
• SMILES: C(c1ccccc1)[NH+]1CCOCCOCC[NH+](Cc2ccccc2)CCOCCOCC1.N1(=[O][U]23(=O)(O1)(ON(=[O]2)=O)(=O)[OH][U]12(=O)(=O)([OH]3)(ON(=[O]1)=O)ON(=[O]2)=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: 8.139 ± 0.0007 Å
• b: 10.6432 ± 0.001 Å
• c: 12.1312 ± 0.0011 Å
• α: 102.865 ± 0.002°
• β: 102.057 ± 0.002°
• γ: 91.201 ± 0.002°
• Cell volume: 999.37 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No