Information card for entry 4027115

Structure parameters

• Formula: C8 H12 Cl Cu N4 O4
• Calculated formula: C8 Cl Cu N4 O4
• SMILES: [Cu]([N]#CC)([N]#CC)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Cu(ClO4)2-Mediated Arene C-H Bond Halogenations of Azacalixaromatics Using Alkali Metal Halides as Halogen Sources
• Authors of publication: Bo Yao; Zu-Li Wang; Hu Zhang; De-Xian Wang; Liang Zhao; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3336 - 3340
• a: 23.957 ± 0.005 Å
• b: 8.3528 ± 0.0017 Å
• c: 20.444 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4091 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No