Information card for entry 4322065

Structure parameters

• Formula: C7 H17 Br2 Cu N3
• Calculated formula: C7 H17 Br2 Cu N3
• SMILES: Br[Cu]12(Br)[NH]3CC[NH]1CC[NH]2CCC3
• Title of publication: Structure-Reactivity Studies in Copper(II)-Catalyzed Phosphodiester Hydrolysis
• Authors of publication: Eric L. Hegg; Stephen H. Mortimore; Chin Li Cheung; Jennifer E. Huyett; Douglas R. Powell; Judith N. Burstyn
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2961 - 2968
• a: 20.693 ± 0.004 Å
• b: 11.429 ± 0.002 Å
• c: 20.138 ± 0.004 Å
• α: 90°
• β: 104.78 ± 0.03°
• γ: 90°
• Cell volume: 4605.1 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections: 0.2076
• Weighted residual factors for significantly intense reflections: 0.2071
• Goodness-of-fit parameter for all reflections: 1.163
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No