Information card for entry 4086080

Structure parameters

• Formula: C65 H97 B Cu2 F4 N4 O2 S Si
• Calculated formula: C65 H97 B Cu2 F4 N4 O2 S Si
• SMILES: [Cu]([S]([Cu]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Si](C)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[B](F)(F)(F)[F-].O1CCCC1.C1CCOC1
• Title of publication: Synthesis and Structure of a CuI3S Cluster Unsupported by Other Bridging Ligands
• Authors of publication: Zhai, Junjie; Hopkins, Michael D.; Hillhouse, Gregory L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4637
• a: 12.177 ± 0.002 Å
• b: 17.032 ± 0.003 Å
• c: 17.12 ± 0.003 Å
• α: 75.97 ± 0.03°
• β: 72.58 ± 0.03°
• γ: 74.18 ± 0.03°
• Cell volume: 3209.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No