Information card for entry 1548675

Structure parameters

• Common name: I
• Chemical name: 3,5-Dibromobenzonitrile
• Formula: C7 H3 Br2 N
• Calculated formula: C7 H3 Br2 N
• SMILES: Brc1cc(C#N)cc(Br)c1
• Title of publication: 3,5-Dibromobenzonitrile
• Authors of publication: Noland, Wayland E.; Tritch, Kenneth J.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180059
• a: 4.0047 ± 0.0002 Å
• b: 13.2585 ± 0.0008 Å
• c: 7.3356 ± 0.0004 Å
• α: 90°
• β: 97.44 ± 0.003°
• γ: 90°
• Cell volume: 386.21 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes