Information card for entry 4127108

Structure parameters

• Chemical name: trans-1,2-diphenyl-3-methoxyphenyl-3-methoxycarbonyl-diaziridine
• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: C1(C(=O)OC)(c2ccc(cc2)OC)N(c2ccccc2)N1c1ccccc1
• Title of publication: Structure and Reactivity of Half-Sandwich Rh(+3) and Ir(+3) Carbene Complexes. Catalytic Metathesis of Azobenzene Derivatives.
• Authors of publication: Tindall, Daniel J.; Werlé, Christophe; Goddard, Richard; Philipps, Petra; Farès, Christophe; Fürstner, Alois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 10.248 ± 0.002 Å
• b: 9.5803 ± 0.0019 Å
• c: 18.801 ± 0.004 Å
• α: 90°
• β: 92.79 ± 0.03°
• γ: 90°
• Cell volume: 1843.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No