Information card for entry 2104839

Structure parameters

• Common name: 2,4,6-trichlorophenylazide
• Chemical name: 2,4,6-trichlorophenylazide
• Formula: C6 H2 Cl3 N3
• Calculated formula: C6 H2 Cl3 N3
• SMILES: N(=N#N)c1c(cc(cc1Cl)Cl)Cl
• 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: 3.7715 ± 0.0001 Å
• b: 13.1451 ± 0.0002 Å
• c: 8.3333 ± 0.0002 Å
• α: 90°
• β: 102.138 ± 0.001°
• γ: 90°
• Cell volume: 403.902 ± 0.016 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No