Information card for entry 4515241

Structure parameters

• Formula: C62 H72 Cu N2 O6
• Calculated formula: C62 H72 Cu N2 O6
• SMILES: [Cu]12(Oc3c(C=[N]1c1c(cc(cc1C(C)C)C1=C(C(=O)C(=CC1=O)C(C)C)C(C)C)C(C)C)cccc3)Oc1c(C=[N]2c2c(cc(cc2C(C)C)C2=C(C(=O)C(=CC2=O)C(C)C)C(C)C)C(C)C)cccc1
• Title of publication: Unprecedented Copper(II) Complex with a Topoquinone-like Moiety as a Structural and Functional Mimic for Copper Amine Oxidase: Role of Copper(II) in the Genesis and Amine Oxidase Activity
• Authors of publication: Jangir, Ritambhara; Ansari, Mursaleem; Kaleeswaran, Dhananjayan; Rajaraman, Gopalan; Palaniandavar, Mallayan; Murugavel, Ramaswamy
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10940
• a: 11.687 ± 0.006 Å
• b: 13.565 ± 0.007 Å
• c: 18.665 ± 0.009 Å
• α: 102.623 ± 0.009°
• β: 92.254 ± 0.004°
• γ: 107.835 ± 0.01°
• Cell volume: 2731 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No