Information card for entry 4306628

Structure parameters

• Common name: in paper 11
• Formula: C13 H16 N2 O3
• Calculated formula: C13 H16 N2 O3
• SMILES: C(C(=O)OC(C)(C)C)(=N#N)c1ccc(cc1)OC
• Title of publication: Synthesis, Molecular Structures, and Reactivity of Mono- and Binuclear Neutral Copper(I) Carbenes
• Authors of publication: Peter Hofmann; Igor V. Shishkov; Frank Rominger
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11755 - 11762
• a: 8.5078 ± 0.0008 Å
• b: 6.7786 ± 0.0006 Å
• c: 21.908 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1263.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No