Information card for entry 7018471

Structure parameters

• Formula: C57 H69 Cu3 N6 S3
• Calculated formula: C57 H69 Cu3 N6 S3
• SMILES: CC(N1C(N(c2ccccc12)C(C)C)=[Cu]1[S](c2ccccc2)[Cu]([S](c2ccccc2)[Cu]([S]1c1ccccc1)=C1N(c2c(cccc2)N1C(C)C)C(C)C)=C1N(c2c(cccc2)N1C(C)C)C(C)C)C
• Title of publication: N-heterocyclic carbene stabilized copper- and silver-phenylchalcogenolate ring complexes.
• Authors of publication: Humenny, Will J.; Mitzinger, Stefan; Khadka, Chhatra B.; Najafabadi, Bahareh Khalili; Vieira, Isabelle; Corrigan, John F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4413 - 4422
• a: 15.5206 ± 0.0006 Å
• b: 15.5206 ± 0.0006 Å
• c: 40.62 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8474 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No