Information card for entry 1515115

Structure parameters

• Common name: DACDiphenylsulfide
• Formula: C36 H38 N2 O2 S2
• Calculated formula: C36 H38 N2 O2 S2
• SMILES: S(C(=N\c1c(cc(cc1C)C)C)/N(C(=O)C(C(=O)Sc1ccccc1)(C)C)c1c(cc(cc1C)C)C)c1ccccc1
• 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: 11.0307 ± 0.0015 Å
• b: 12.136 ± 0.0016 Å
• c: 12.8498 ± 0.0017 Å
• α: 69.777 ± 0.003°
• β: 79.796 ± 0.003°
• γ: 85.828 ± 0.003°
• Cell volume: 1588.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1587
• 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