Information card for entry 7705277

Structure parameters

• Formula: C48 H38 Cl Cu N6 O4
• Calculated formula: C48 H38 Cl Cu N6 O4
• SMILES: c1(ccccc1)C(c1ccccc1)=[N]1N(c2ccccc2)c2cccc[n]2[Cu]21[N](=C(c1ccccc1)c1ccccc1)N(c1ccccc1)c1cccc[n]21.[O-]Cl(=O)(=O)=O
• Title of publication: Cu(I) complexes obtained <i>via</i> spontaneous reduction of Cu(II) complexes supported by designed bidentate ligands: bioinspired Cu(I) based catalysts for aromatic hydroxylation.
• Authors of publication: Kumari, Sheela; Muthuramalingam, Sethuraman; Dhara, Ashish Kumar; Singh, U. P.; Mayilmurugan, Ramasamy; Ghosh, Kaushik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 39
• Pages of publication: 13829 - 13839
• a: 12.3221 ± 0.0003 Å
• b: 18.2014 ± 0.0006 Å
• c: 18.6062 ± 0.0006 Å
• α: 90°
• β: 97.754 ± 0.003°
• γ: 90°
• Cell volume: 4134.8 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No