Information card for entry 4120683

Structure parameters

• Formula: C27 H27 Cl2 N O3 S
• Calculated formula: C27 H27 Cl2 N O3 S
• SMILES: S(=O)(=O)(NC(C(=C=C(C)C)c1ccccc1)C(=O)c1ccccc1)c1ccc(cc1)C.ClCCl
• Title of publication: Stereoselective 1,3-Insertions of Rhodium(II) Azavinyl Carbenes.
• Authors of publication: Chuprakov, Stepan; Worrell, Brady T.; Selander, Nicklas; Sit, Rakesh K.; Fokin, Valery V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 1
• Pages of publication: 195 - 202
• a: 10.5744 ± 0.0007 Å
• b: 10.7434 ± 0.0007 Å
• c: 12.6461 ± 0.0009 Å
• α: 74.312 ± 0.003°
• β: 71.548 ± 0.003°
• γ: 79.44 ± 0.003°
• Cell volume: 1304.51 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No