Information card for entry 2104837

Structure parameters

• Common name: 3-carboxyphenylazide
• Chemical name: 3-carboxyphenylazide
• Formula: C7 H5 N3 O2
• Calculated formula: C7 H5 N3 O2
• SMILES: O=C(O)c1cc(ccc1)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: 3.7639 ± 0.0005 Å
• b: 6.5389 ± 0.0012 Å
• c: 15.141 ± 0.003 Å
• α: 80.829 ± 0.006°
• β: 83.77 ± 0.005°
• γ: 86.189 ± 0.005°
• Cell volume: 365.25 ± 0.11 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No