Information card for entry 7059361

Structure parameters

• Formula: C21 H22 Cl Cu N3 O3
• Calculated formula: C21 H22 Cl Cu N3 O3
• Title of publication: Multivariate analysis applied to oxidation of cyclohexane and benzyl alcohol promoted by mononuclear iron and copper complexes
• Authors of publication: Vailati, Andrei F.; Huelsmann, Ricardo D.; Martendal, Edmar; Bortoluzzi, Adailton J.; Xavier, Fernando R.; Peralta, Rosely A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2514 - 2526
• a: 8.2885 ± 0.0003 Å
• b: 12.7238 ± 0.0005 Å
• c: 19.7297 ± 0.0007 Å
• α: 90°
• β: 100.98 ± 0.001°
• γ: 90°
• Cell volume: 2042.63 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No