Information card for entry 2104838

Structure parameters

• Common name: 4-(acetylamino)phenylazide
• Chemical name: 4-(acetylamino)phenylazide
• Formula: C8 H8 N4 O
• Calculated formula: C8 H8 N4 O
• SMILES: c1(ccc(cc1)NC(=O)C)N=N#N
• Title of publication: Direct observation of arylnitrene formation in the photoreaction of arylazide crystals
• Authors of publication: Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: 639 - 646
• a: 7.1342 ± 0.0002 Å
• b: 19.2898 ± 0.0005 Å
• c: 25.4147 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3497.5 ± 0.16 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No