Information card for entry 4318548

Structure parameters

• Common name: rac-6.2DMF
• Formula: C34 H70 Cl3 Cu5 N6 O2 S4
• Calculated formula: C34 H70 Cl3 Cu5 N6 O2 S4
• SMILES: C1[C@@H]2[NH]3CC([S@]45[Cu]673[S](C(C[NH]6[C@H]2CCC1)(C)C)[Cu]1([S@@]2(C(C[NH]3[C@@H]6[C@H](CCCC6)[NH]6CC([S]([Cu]1236)[Cu]47Cl)(C)C)(C)C)[Cu]5Cl)Cl)(C)C.N(C)(C)C=O.N(C)(C)C=O.C1[C@H]2[NH]3CC([S@@]45[Cu]673[S](C(C[NH]6[C@@H]2CCC1)(C)C)[Cu]1([S@]2(C(C[NH]3[C@H]6[C@@H](CCCC6)[NH]6CC([S]([Cu]1236)[Cu]47Cl)(C)C)(C)C)[Cu]5Cl)Cl)(C)C.N(C)(C)C=O.N(C)(C)C=O
• Title of publication: Charge-Transfer Spectra of Structurally Characterized Mixed-Valence Thiolate-Bridged Cu(I)/Cu(II) Cluster Complexes
• Authors of publication: Robert T. Stibrany; Ronald Fikar; Mark Brader; Marc N. Potenza; Joseph A. Potenza; Harvey J. Schugar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5203 - 5215
• a: 11.9583 ± 0.0015 Å
• b: 20.162 ± 0.003 Å
• c: 21.43 ± 0.003 Å
• α: 90°
• β: 99.898 ± 0.002°
• γ: 90°
• Cell volume: 5089.9 ± 1.2 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No