Information card for entry 2233019

Structure parameters

• Chemical name: 3-Bromo-6-nitro-1-(prop-2-ynyl)-1<i>H</i>-indazole
• Formula: C10 H6 Br N3 O2
• Calculated formula: C10 H6 Br N3 O2
• SMILES: Brc1nn(c2c1ccc(N(=O)=O)c2)CC#C
• Title of publication: 3-Bromo-6-nitro-1-(prop-2-ynyl)-1<i>H</i>-indazole
• Authors of publication: El Brahmi, Nabil; Benchidmi, Mohamed; Essassi, El Mokhtar; Ladeira, Sonia; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3260
• a: 14.6573 ± 0.0003 Å
• b: 4.165 ± 0.0001 Å
• c: 17.4566 ± 0.0003 Å
• α: 90°
• β: 102.659 ± 0.001°
• γ: 90°
• Cell volume: 1039.78 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes