Information card for entry 7104913

Structure parameters

• Common name: IPrCuSCH2ArtBu
• Formula: C38 H51 Cu N2 S
• Calculated formula: C38 H51 Cu N2 S
• SMILES: [Cu](SCc1ccc(cc1)C(C)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Reversible RS-NO bond cleavage and formation at copper(I) thiolates.
• Authors of publication: Melzer, Marie M; Li, Ercheng; Warren, Timothy H
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 39
• Pages of publication: 5847 - 5849
• a: 29.689 ± 0.003 Å
• b: 15.6315 ± 0.0013 Å
• c: 17.0794 ± 0.0014 Å
• α: 90°
• β: 94.804 ± 0.001°
• γ: 90°
• Cell volume: 7898.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No