Information card for entry 2102126

Structure parameters

• Chemical name: 2,6-dibromobenzonitrile
• Formula: C7 H3 Br2 N
• Calculated formula: C7 H3 Br2 N
• SMILES: N#Cc1c(Br)cccc1Br
• Title of publication: Isomorphism and pseudosymmetry in 2,6-dichloro- and 2,6-dibromobenzonitrile
• Authors of publication: Britton, Doyle; Noland, Wayland E.; Pinnow, Matthew J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 822 - 827
• a: 18.2269 ± 0.0015 Å
• b: 21.349 ± 0.002 Å
• c: 3.9663 ± 0.0003 Å
• α: 90°
• β: 101.446 ± 0.002°
• γ: 90°
• Cell volume: 1512.7 ± 0.2 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.1
• Goodness-of-fit parameter for all reflections: 1.13
• Goodness-of-fit parameter for significantly intense reflections: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes