Information card for entry 4127107

Structure parameters

• Chemical name: methyl ((phenyl)imino)(phenyl)acetate
• Formula: C15 H13 N O2
• Calculated formula: C15 H13 N O2
• SMILES: C(=N\c1ccccc1)(\C(=O)OC)c1ccccc1
• 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: 8.1965 ± 0.0012 Å
• b: 8.3165 ± 0.0012 Å
• c: 9.3034 ± 0.0013 Å
• α: 86.02 ± 0.003°
• β: 76.842 ± 0.002°
• γ: 80.632 ± 0.002°
• Cell volume: 608.95 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No