Information card for entry 7102576

Structure parameters

• Formula: C36 H34 Cu N4 O6
• Calculated formula: C36 H34 Cu N4 O6
• SMILES: C12=C(Nc3c(cccc3)C2=[O][Cu]2(O1)OC1=C(Nc3ccccc3C1=[O]2)c1ccccc1)c1ccccc1.CN(C=O)C.CN(C)C=O
• Title of publication: Facile copper-mediated activation of the N-H bond and the oxidative cleavage of the C2-C3 bond in 1H-2-phenyl-3-hydroxy-4-oxoquinoline.
• Authors of publication: Czaun, Miklós; Speier, Gábor; Párkányi, László
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1004 - 1005
• a: 9.34 ± 0.002 Å
• b: 9.626 ± 0.003 Å
• c: 10.522 ± 0.001 Å
• α: 101.86 ± 0.01°
• β: 108.49 ± 0.02°
• γ: 107.73 ± 0.02°
• Cell volume: 805.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No