Information card for entry 2233560

Structure parameters

• Chemical name: 2-(4-Bromo-1<i>H</i>-indol-3-yl)acetonitrile
• Formula: C10 H7 Br N2
• Calculated formula: C10 H7 Br N2
• SMILES: Brc1c2c(c[nH]c2ccc1)CC#N
• Title of publication: 2-(4-Bromo-1<i>H</i>-indol-3-yl)acetonitrile
• Authors of publication: Mao, Qiu-Xia; Zhang, Chen-Guang; Li, Jin-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o451
• a: 8.3971 ± 0.0017 Å
• b: 11.237 ± 0.002 Å
• c: 9.979 ± 0.002 Å
• α: 90°
• β: 104.82 ± 0.03°
• γ: 90°
• Cell volume: 910.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1018
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes