Information card for entry 1540186

Structure parameters

• Formula: C138 H112 Cu2 N4 S
• Calculated formula: C138 H112 Cu2 N4 S
• SMILES: [Cu](S[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: Synthesis, structure, and reactions of a copper‒sulfido cluster comprised of the parent Cu2S unit: {(NHC)Cu}2(μ-S)
• Authors of publication: Zhai, Junjie; Filatov, Alexander S.; Hillhouse, Gregory L.; Hopkins, Michael D.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 589
• a: 20.1366 ± 0.0014 Å
• b: 18.5935 ± 0.0012 Å
• c: 28.856 ± 0.002 Å
• α: 90°
• β: 95.5214 ± 0.0019°
• γ: 90°
• Cell volume: 10753.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No