Information card for entry 7112066

Structure parameters

• Formula: C10 H10 N4
• Calculated formula: C10 H10 N4
• SMILES: n1(nnnc1/C=C/c1ccccc1)C
• Title of publication: A second-generation ligand for the enantioselective rhodium-catalyzed addition of arylboronic acids to alkenylazaarenes
• Authors of publication: Iain D. Roy; Alan R. Burns; Graham Pattison; Boris Michel; Alexandra J. Parker; Hon Wai Lam
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2865
• a: 9.3737 ± 0.0002 Å
• b: 8.5684 ± 0.0002 Å
• c: 23.0087 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1848 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No