Information card for entry 4130641

Structure parameters

• Common name: CuS2NCN2
• Formula: C38 H46 Cu N4 S2
• Calculated formula: C38 H46 Cu N4 S2
• SMILES: S1[Cu]2([N](=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[N](=CN(c1c(cc(cc1C)C)C)S2)c1c(cc(cc1C)C)C
• Title of publication: A One-Hole Cu₄S Cluster with N₂O Reductase Activity: A Structural and Functional Model for Cu_Z.
• Authors of publication: Johnson, Brittany J.; Antholine, William E.; Lindeman, Sergey V.; Graham, Michael J.; Mankad, Neal P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13107 - 13110
• a: 22.9942 ± 0.0012 Å
• b: 22.9942 ± 0.0012 Å
• c: 15.5128 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8202.1 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.404
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No