Information card for entry 7034538

Structure parameters

• Formula: C36 H38 Cl2 Cu2 N8 O10
• Calculated formula: C36 H38 Cl2 Cu2 N8 O10
• SMILES: c1cccc2[n]1[Cu]134[N](C2)(Cc2[n]1ccn2C)Cc1ccccc1[O]3[Cu]123[N](Cc5cccc[n]15)(Cc1[n]2ccn1C)Cc1ccccc1[O]43.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=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: 12.006 ± 0.005 Å
• b: 9.927 ± 0.004 Å
• c: 17.447 ± 0.006 Å
• α: 90°
• β: 116.68 ± 0.02°
• γ: 90°
• Cell volume: 1858 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1174
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.2503
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No