Information card for entry 2234391

Structure parameters

• Chemical name: 2-Azido-1-(4-fluorophenyl)ethanone
• Formula: C8 H6 F N3 O
• Calculated formula: C8 H6 F N3 O
• SMILES: O=C(c1ccc(cc1)F)CN=N#N
• Title of publication: 2-Azido-1-(4-fluorophenyl)ethanone
• Authors of publication: Yousuf, Sammer; Arshad, Muhammad; Butt, Hafiza Madiha; Saeed, Sumayya; Basha, Fatima Z.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1268
• a: 10.7985 ± 0.0016 Å
• b: 8.3971 ± 0.0012 Å
• c: 17.485 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1585.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes