Information card for entry 4112431

Structure parameters

• Formula: C72 H62 Cl18 Cu4 N24 O
• Calculated formula: C72 H62 Cl18 Cu4 N24 O
• SMILES: [Cu]123(Cl)[n]4c(N(c5nc6nc(n5)N5c7[n]([Cu]8(Cl)([n]9c5cccc9)[n]5c(N(c9nc(nc(n9)N(c9[n]2cccc9)c2[n]3cccc2)N2c3[n]([Cu]9(Cl)([n]%10c(N6c6[n]9cccc6)cccc%10)[n]6c2cccc6)cccc3)c2[n]8cccc2)cccc5)cccc7)c2[n]1cccc2)cccc4.[Cu](Cl)(Cl)([Cl-])[Cl-].[Cl-].ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.OC
• Title of publication: Anion-π Interactions in a Carousel Copper(II)-Triazine Complex
• Authors of publication: Serhiy Demeshko; Sebastian Dechert; Franc Meyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4508 - 4509
• a: 15.7269 ± 0.0002 Å
• b: 15.763 ± 0.0002 Å
• c: 38.0222 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9425.8 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No