Information card for entry 7218430

Structure parameters

• Formula: C44 H45 Cl3 Cu2 N12 O21
• Calculated formula: C44 H41 Cl3 Cu2 N12 O21
• 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: 13.2169 ± 0.0003 Å
• b: 14.6198 ± 0.0005 Å
• c: 15.2117 ± 0.0005 Å
• α: 75.84 ± 0.003°
• β: 79.165 ± 0.002°
• γ: 78.964 ± 0.002°
• Cell volume: 2766.38 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No