Information card for entry 7204057

Structure parameters

• Formula: C75 H110 N12 O10
• Calculated formula: C75 H108 N12 O10
• SMILES: c1(cc(cc(c1)C1=[NH+]CCN1)C1=[NH+]CCN1)C1=[NH+]CCN1.[O-]c1onc(n1)c1ccc(cc1)OCCCCCCCCCCCC.[O-]c1onc(n1)c1ccc(cc1)OCCCCCCCCCCCC.[O-]c1onc(n1)c1ccc(cc1)OCCCCCCCCCCCC.O
• Title of publication: Binding interactions between 3-aryl-1,2,4-oxadiazol-5-ones and a trisimidazoline base
• Authors of publication: Reichert, Anja; Fröhlich, Roland; Ferguson, Roderick; Kraft, Arno
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1321
• a: 8.775 ± 0.006 Å
• b: 14.312 ± 0.003 Å
• c: 30.069 ± 0.007 Å
• α: 85.76 ± 0.02°
• β: 81.87 ± 0.04°
• γ: 85.32 ± 0.04°
• Cell volume: 3718 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3872
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.3023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No