Information card for entry 4108011

Structure parameters

• Formula: C18 H16 N4 O2
• Calculated formula: C18 H16 N4 O2
• SMILES: O1CCN(c2n(nnc2c2ccccc2)Cc2ccccc2)C1=O
• Title of publication: Ruthenium-Catalyzed Azide-Alkyne Cycloaddition: Scope and Mechanism
• Authors of publication: Brant C. Boren; Sridhar Narayan; Lars K. Rasmussen; Li Zhang; Haitao Zhao; Zhenyang Lin; Guochen Jia; Valery V. Fokin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8923 - 8930
• a: 11.0964 ± 0.0019 Å
• b: 5.8325 ± 0.001 Å
• c: 24.085 ± 0.004 Å
• α: 90°
• β: 98.716 ± 0.003°
• γ: 90°
• Cell volume: 1540.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No