Information card for entry 7218431

Structure parameters

• Formula: C10 H8 Cl Cu N3 O2
• Calculated formula: C10 H8 Cl Cu N3 O2
• Title of publication: An efficient approach to the ammoxidation of alcohols to nitriles and the aerobic oxidation of alcohols to aldehydes in water using Cu(II)/pypzacac complexes as catalysts
• Authors of publication: Xie, Jing-Bo; Bao, Jia-Jing; Li, Hong-Xi; Tan, Da-Wei; Li, Hai-Yan; Lang, Jian-Ping
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 9.1736 ± 0.0005 Å
• b: 6.8909 ± 0.0004 Å
• c: 16.9201 ± 0.0009 Å
• α: 90°
• β: 103.292 ± 0.002°
• γ: 90°
• Cell volume: 1040.94 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No