Information card for entry 7107537

Structure parameters

• Formula: C16 H18 N4
• Calculated formula: C16 H18 N4
• SMILES: N1(N([C@H](C(=N1)c1ccc(C)cc1)N)C)c1ccccc1
• Title of publication: N-Heterocyclic Carbenes via Abstraction of Ammonia Filling a Gap: "Normal" Carbenes with "Abnormal" Character
• Authors of publication: Lars-Arne Schaper; Karl Ofele; Renat Kadyrov; Bettina Bechlars; Markus Drees; Mirza Cokoja; Wolfgang A. Herrmann; Fritz E. Kuhn
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3857
• a: 7.4412 ± 0.0016 Å
• b: 10.655 ± 0.002 Å
• c: 17.446 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1383.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No