Information card for entry 2217162

Structure parameters

• Common name: 2-Bromobenzaldehyde cyanohydrin
• Chemical name: (2-bromophenyl)(hydroxy)acetonitrile
• Formula: C8 H6 Br N O
• Calculated formula: C8 H6 Br N O
• SMILES: Brc1c(C(O)C#N)cccc1
• Title of publication: 2-Bromobenzaldehyde cyanohydrin
• Authors of publication: Betz, Richard; Betzler, Franziska; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o55 - o55
• a: 8.0538 ± 0.0003 Å
• b: 13.997 ± 0.0005 Å
• c: 14.2969 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1611.68 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes