Information card for entry 1506144

Structure parameters

• Formula: C14 H11 N3 O
• Calculated formula: C14 H11 N3 O
• SMILES: O=C(c1ccccc1)C(N=N#N)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: 5.9414 ± 0.0005 Å
• b: 14.8154 ± 0.0013 Å
• c: 26.69 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2349.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No