Information card for entry 7050888

Structure parameters

• Formula: C26 H42 La N7 O20
• Calculated formula: C26 H42 La N7 O20
• SMILES: [La]12345(ON(=[O]1)=O)(ON(=[O]2)=O)(ON(=[O]3)=O)(ON(=[O]4)=O)(ON(=[O]5)=O)[OH2].C(c1ccccc1)[NH+]1CCOCCOCC[NH+](Cc2ccccc2)CCOCCOCC1
• 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: 9.146 ± 0.003 Å
• b: 13.686 ± 0.005 Å
• c: 16.544 ± 0.006 Å
• α: 68.401 ± 0.006°
• β: 74.777 ± 0.006°
• γ: 87.234 ± 0.006°
• Cell volume: 1855.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No