Information card for entry 4117809

Structure parameters

• Common name: DACTetracyanoethylene
• Formula: C31 H29 Cl3 N6 O2
• Calculated formula: C31 H29 Cl3 N6 O2
• SMILES: N1(C2=NC3=C(C(C4(C=C(C3(N2C(=O)C(C1=O)(C)C)C(=C4)C)C)C)(C#N)C#N)C#N)c1c(cc(cc1C)C)C.ClC(Cl)Cl
• Title of publication: Alkyne and Reversible Nitrile Activation: N,N'-Diamidocarbene-Facilitated Synthesis of Cyclopropenes, Cyclopropenones, and Azirines
• Authors of publication: Jonathan P. Moerdyk; Christopher W. Bielawski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6116 - 6119
• a: 11.88 ± 0.003 Å
• b: 12.278 ± 0.003 Å
• c: 12.464 ± 0.003 Å
• α: 70.128 ± 0.005°
• β: 61.921 ± 0.004°
• γ: 73.727 ± 0.005°
• Cell volume: 1492.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No