Information card for entry 1506142

Structure parameters

• Formula: C8 H6 Br N3 O
• Calculated formula: C8 H6 Br N3 O
• SMILES: Brc1ccc(cc1)C(=O)CN=N#N
• 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: 9.2953 ± 0.0003 Å
• b: 10.7596 ± 0.0003 Å
• c: 10.7786 ± 0.0002 Å
• α: 93.674 ± 0.001°
• β: 110.314 ± 0.001°
• γ: 111.876 ± 0.001°
• Cell volume: 914.7 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No