Information card for entry 4333345

Structure parameters

• Common name: 05288m
• Formula: C35 H70 Cl4 Cu3 F9 N6 O9 S5
• Calculated formula: C35 H70 Cl4 Cu3 F9 N6 O9 S5
• SMILES: [Cu]12([S]3[Cu]4([S]1[Cu]13[N](C)(C)[C@@H]3CCCC[C@H]3[N]1(C)C)[N](C)(C)[C@@H]1CCCC[C@H]1[N]4(C)C)[N](C)(C)[C@@H]1CCCC[C@H]1[N]2(C)C.ClCCl.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Structural Diversity in Copper−Sulfur Chemistry: Synthesis of Novel Cu/S Clusters through Metathesis Reactions
• Authors of publication: York, John T.; Bar-Nahum, Itsik; Tolman, William B.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 8105 - 8107
• a: 15.6678 ± 0.001 Å
• b: 14.2575 ± 0.0009 Å
• c: 26.5917 ± 0.0016 Å
• α: 90°
• β: 99.427 ± 0.001°
• γ: 90°
• Cell volume: 5859.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No