Information card for entry 2235228

Structure parameters

• Chemical name: 2-Azido-1-(4-nitrophenyl)ethanone
• Formula: C8 H6 N4 O3
• Calculated formula: C8 H6 N4 O3
• SMILES: O=N(=O)c1ccc(cc1)C(=O)CN=N#N
• Title of publication: 2-Azido-1-(4-nitrophenyl)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: 6
• Pages of publication: o1952
• a: 7.6307 ± 0.0005 Å
• b: 9.5168 ± 0.0006 Å
• c: 12.4097 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 901.19 ± 0.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes