Information card for entry 4106594

Structure parameters

• Formula: C41 H35 F12 N7 O5
• Calculated formula: C41 H35 F12 N7 O5
• SMILES: O=C1C(=C([O-])C1=C1C=CC(=[N+](C)C)C=C1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(N(C)C)cc1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=CN(C)C
• Title of publication: Interrupted Energy Transfer: Highly Selective Detection of Cyclic Ketones in the Vapor Phase
• Authors of publication: Jason R. Cox; Peter Müller; Timothy M. Swager
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12910 - 12913
• a: 7.9149 ± 0.0002 Å
• b: 13.8805 ± 0.0003 Å
• c: 18.1339 ± 0.0004 Å
• α: 89.619 ± 0.001°
• β: 82.083 ± 0.001°
• γ: 88.743 ± 0.001°
• Cell volume: 1972.76 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No