Information card for entry 1506143

Structure parameters

• Formula: C14 H11 N3 O
• Calculated formula: C14 H11 N3 O
• SMILES: O=C(CN=N#N)c1ccc(cc1)c1ccccc1
• Title of publication: Solid-state photolysis of alpha-azidoacetophenones.
• Authors of publication: Mandel, Sarah M.; Singh, Pradeep N. D.; Muthukrishnan, Sivaramakrishnan; Chang, Mingxin; Krause, Jeanette A.; Gudmundsdóttir, Anna D
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4207 - 4210
• a: 10.5307 ± 0.0009 Å
• b: 7.9709 ± 0.0007 Å
• c: 29.396 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2467.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1045
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No