Information card for entry 1505978

Structure parameters

• Common name: bisimidazolepyridinecudimer
• Formula: C70 H73 Cl2 Cu N13 O12
• Calculated formula: C66 H68.5 Cl2 Cu N12.5 O12
• SMILES: c1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.COc1ccc(cc1)c1c(C)n(c2[n]1[Cu]134([n]5c(c6ccc(cc6)OC)c(n(c5c5[n]4c(c4[n]1c(c1ccc(cc1)OC)c(n4C)C)ccc5)C)C)n1c(c4ccc(cc4)OC)c(n(c1c1[n]3c2ccc1)C)C)C.CC#N.CC#N.CC#N
• 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: 29.974 ± 0.005 Å
• b: 7.5925 ± 0.0011 Å
• c: 32.831 ± 0.007 Å
• α: 90°
• β: 115.893 ± 0.002°
• γ: 90°
• Cell volume: 6722 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No