Information card for entry 1515114

Structure parameters

• Common name: DACDimethyldisulfide
• Formula: C26 H34 N2 O2 S2
• Calculated formula: C26 H34 N2 O2 S2
• SMILES: S(C1(N(C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)c1c(cc(cc1C)C)C)SC)C
• Title of publication: Homonuclear bond activation using a stable N,N′-diamidocarbene
• Authors of publication: Wiggins, Kelly M.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2986
• a: 14.9337 ± 0.0012 Å
• b: 11.8693 ± 0.0009 Å
• c: 13.6108 ± 0.0011 Å
• α: 90°
• β: 92.054 ± 0.002°
• γ: 90°
• Cell volume: 2411 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No