Information card for entry 2242386

Structure parameters

• Common name: RCN
• Chemical name: Methyl 3,5-dibromo-4-cyanobenzoate
• Formula: C9 H5 Br2 N O2
• Calculated formula: C9 H5 Br2 N O2
• SMILES: c1(c(Br)cc(cc1Br)C(=O)OC)C#N
• Title of publication: Crystal structures of methyl 3,5-dibromo-4-cyanobenzoate and methyl 3,5-dibromo-4-isocyanobenzoate
• Authors of publication: Noland, Wayland E.; Herzig, Ryan J.; Engwall, Abigail J.; Jensen, Renee C.; Tritch, Kenneth J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 345 - 348
• a: 3.9273 ± 0.0018 Å
• b: 17.881 ± 0.008 Å
• c: 14.739 ± 0.007 Å
• α: 90°
• β: 93.757 ± 0.007°
• γ: 90°
• Cell volume: 1032.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes