Information card for entry 1505977

Structure parameters

• Common name: bisimpyrcuclo4bindingpyridine2aldehyde
• Formula: C35 H36 Cl2 Cu N6 O12
• Calculated formula: C35 H36 Cl2 Cu N6 O12
• SMILES: [O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.COc1ccc(cc1)c1c(C)n(c2[n]1[Cu]13([OH2])([O]=Cc4[n]1cccc4)[n]1c(c4ccc(cc4)OC)c(n(c1c1[n]3c2ccc1)C)C)C
• Title of publication: Shape-selective fluorescent sensing ensemble using a tweezer-type metalloreceptor.
• Authors of publication: Plante, Jeffrey P.; Glass, Timothy E.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 2163 - 2166
• a: 12.499 ± 0.004 Å
• b: 12.818 ± 0.004 Å
• c: 24.388 ± 0.008 Å
• α: 90°
• β: 104.85°
• γ: 90°
• Cell volume: 3777 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No