Information card for entry 7115578

Structure parameters

• Formula: C11 H10 N4
• Calculated formula: C11 H10 N4
• SMILES: N#C[C@H]1[C@H](N=N#N)CCc2ccccc12.N#C[C@@H]1[C@@H](N=N#N)CCc2ccccc12
• Title of publication: Copper-catalyzed intermolecular azidocyanation of aryl alkenes
• Authors of publication: Li Xu; Xue-Qing Mou; Zhi-Min Chen; Shao-Hua Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10676
• a: 9.1608 ± 0.0008 Å
• b: 7.6873 ± 0.0005 Å
• c: 14.6054 ± 0.0011 Å
• α: 90°
• β: 103.05 ± 0.007°
• γ: 90°
• Cell volume: 1001.98 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No