Information card for entry 7011692

Structure parameters

• Formula: C12 H8 Cu N6 O6 S
• Calculated formula: C12 H8 Cu N6 O6 S
• SMILES: [Cu]123(ON(=O)=[O]1)(ON(=O)=[O]2)[n]1c(c2nsnc2c2[n]3cccc2)cccc1
• Title of publication: Mono- and di-nuclear complexes of the ligands 3,4-di(2-pyridyl)-1,2,5-oxadiazole and 3,4-di(2-pyridyl)-1,2,5-thiadiazole; new bridges allowing unusually strong metal–metal interactions
• Authors of publication: Richardson, Chris; Steel, Peter J.; D'Alessandro, Deanna M.; Junk, Peter C.; Keene, F. Richard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 2775
• a: 7.7368 ± 0.0016 Å
• b: 8.1081 ± 0.0017 Å
• c: 12.933 ± 0.003 Å
• α: 96.838 ± 0.003°
• β: 100.565 ± 0.003°
• γ: 102.623 ± 0.003°
• Cell volume: 767.5 ± 0.3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No