Information card for entry 7107539

Structure parameters

• Formula: C15 H13 N3
• Calculated formula: C15 H13 N3
• SMILES: N(=C(\c1ccc(C)cc1)C#N)/Nc1ccccc1
• 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: 13.034 ± 0.004 Å
• b: 5.507 ± 0.002 Å
• c: 18.643 ± 0.006 Å
• α: 90°
• β: 106.3 ± 0.02°
• γ: 90°
• Cell volume: 1284.4 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.1082
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No