Information card for entry 7121118

Structure parameters

• Chemical name: IPr*CuOH
• Formula: C73 H65 Cu N2 O2
• Calculated formula: C73 H65 Cu N2 O2
• SMILES: [Cu](O)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Oxidation of a [Cu₂S] complex by N₂O and CO₂: insights into a role of tetranuclearity in the Cu_Z site of nitrous oxide reductase.
• Authors of publication: Bagherzadeh, Sharareh; Mankad, Neal P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1097 - 1100
• a: 12.716 ± 0.0014 Å
• b: 18.419 ± 0.002 Å
• c: 24.254 ± 0.002 Å
• α: 90°
• β: 92.238 ± 0.003°
• γ: 90°
• Cell volume: 5676.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No