Information card for entry 7121119

Structure parameters

• Formula: C158.5 H154 Cu2 N4 S3
• Calculated formula: C139 H112 Cu2 N4 S3
• SMILES: C1(N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)[Cu]SC(=S)S[Cu]=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: 26.864 ± 0.01 Å
• b: 28.131 ± 0.011 Å
• c: 18.999 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14358 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1925
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.2545
• Weighted residual factors for all reflections included in the refinement: 0.2875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No