Information card for entry 7121120

Structure parameters

• Common name: Cu2SO4
• Formula: C163 H164 Cu2 N4 O8 S
• Calculated formula: C138 H112 Cu2 N4 O4 S
• SMILES: [Cu](OS(=O)(=O)O[Cu]=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
• 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: 22.1927 ± 0.0019 Å
• b: 22.3352 ± 0.0019 Å
• c: 26.585 ± 0.002 Å
• α: 103.713 ± 0.002°
• β: 107.062 ± 0.0019°
• γ: 90.105 ± 0.002°
• Cell volume: 12202.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3072
• Residual factor for significantly intense reflections: 0.1974
• Weighted residual factors for significantly intense reflections: 0.401
• Weighted residual factors for all reflections included in the refinement: 0.4568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No