Information card for entry 7034537

Structure parameters

• Formula: C15 H17 Cl2 Cu N3 O
• Calculated formula: C15 H17 Cl2 Cu N3 O
• SMILES: [Cu]12(Cl)(Cl)[n]3c(C[N]2(Cc2[n]1cccc2)CC#C)cccc3.O
• Title of publication: Synthesis and characterization of copper(ii) complexes with multidentate ligands as catalysts for the direct hydroxylation of benzene to phenol.
• Authors of publication: Wu, Li; Zhong, Wei; Xu, Beibei; Wei, Zhenhong; Liu, Xiaoming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 8013 - 8020
• a: 9.268 ± 0.004 Å
• b: 13.526 ± 0.006 Å
• c: 13.154 ± 0.006 Å
• α: 90°
• β: 97.941 ± 0.006°
• γ: 90°
• Cell volume: 1633.2 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No