Information card for entry 1508177

Structure parameters

• Common name: 6MesDACMaleonitrile
• Formula: C28 H30 N4 O2
• Calculated formula: C28 H30 N4 O2
• SMILES: O=C1N(C2(N(C(=O)C1(C)C)c1c(cc(cc1C)C)C)[C@H](C#N)[C@@H]2C#N)c1c(cc(cc1C)C)C
• Title of publication: Diamidocarbenes as versatile and reversible [2 + 1] cycloaddition reagents.
• Authors of publication: Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 275 - 280
• a: 15.343 ± 0.0002 Å
• b: 10.755 ± 0.0002 Å
• c: 15.6115 ± 0.0003 Å
• α: 90°
• β: 101.147 ± 0.001°
• γ: 90°
• Cell volume: 2527.52 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0982
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1402
• 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