Information card for entry 2104840

Structure parameters

• Common name: 2,5-dibromophenyl azide
• Chemical name: 2,5-dibromophenyl azide
• Formula: C6 H3 Br2 N3
• Calculated formula: C6 H3 Br2 N3
• SMILES: Brc1c(cc(Br)cc1)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: 15.4939 ± 0.0001 Å
• b: 29.0284 ± 0.0002 Å
• c: 7.3042 ± 0.0001 Å
• α: 90°
• β: 100.024 ± 0.0003°
• γ: 90°
• Cell volume: 3235.01 ± 0.05 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No