Information card for entry 4029933

Structure parameters

• Formula: C11 H11 N3 O
• Calculated formula: C11 H11 N3 O
• SMILES: O=C(c1ccccc1)CC(=C\N=N#N)\C
• Title of publication: Triplet sensitized photolysis of a vinyl azide: direct detection of a triplet vinyl azide and nitrene.
• Authors of publication: Rajam, Sridhar; Jadhav, Abhijit V.; Li, Qian; Sarkar, Sujan K.; Singh, Pradeep N. D.; Rohr, Ahleah; Pace, Tamara C. S.; Li, Rui; Krause, Jeanette A.; Bohne, Cornelia; Ault, Bruce S.; Gudmundsdottir, Anna D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9325 - 9334
• a: 19.096 ± 0.002 Å
• b: 8.8874 ± 0.001 Å
• c: 24.908 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4227.2 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No