Information card for entry 4333347

Structure parameters

• Common name: 06214
• Formula: C22 H48 Cl6 Cu2 N4 S4
• Calculated formula: C22 H48 Cl6 Cu2 N4 S4
• SMILES: [Cu]12(SS[Cu]3(SS1)(Cl)[N](C)([C@@H]1CCCC[C@H]1[N]3(C)C)C)(Cl)[N](C)(C)[C@H]1[C@H]([N]2(C)C)CCCC1.ClCCl.ClCCl
• 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: 12.503 ± 0.005 Å
• b: 12.391 ± 0.005 Å
• c: 13.242 ± 0.008 Å
• α: 90°
• β: 118 ± 0.006°
• γ: 90°
• Cell volume: 1811.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No