Information card for entry 7112489

Structure parameters

• Common name: 5DACToluene
• Formula: C42 H58 N4 O4
• Calculated formula: C42 H58 N4 O4
• SMILES: N1(C(N(C(=O)C1=O)C(C)(C)C)Cc1ccccc1)C(C)(C)C.O=C1N(C(N(C1=O)C(C)(C)C)Cc1ccccc1)C(C)(C)C.c1ccccc1
• Title of publication: Reductive generation of stable, five-membered N,N'-diamidocarbenes
• Authors of publication: Jonathan P. Moerdyk; Christopher W. Bielawski
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4551
• a: 17.9469 ± 0.001 Å
• b: 17.563 ± 0.0008 Å
• c: 12.2414 ± 0.0007 Å
• α: 90°
• β: 90.152 ± 0.002°
• γ: 90°
• Cell volume: 3858.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No