Information card for entry 2102125

Structure parameters

• Chemical name: 2,6-dichlorobenzonitrile
• Formula: C7 H3 Cl2 N
• Calculated formula: C7 H3 Cl2 N
• SMILES: N#Cc1c(Cl)cccc1Cl
• 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: 18.0525 ± 0.0008 Å
• b: 20.7374 ± 0.001 Å
• c: 3.8334 ± 0.0002 Å
• α: 90°
• β: 101.143 ± 0.001°
• γ: 90°
• Cell volume: 1408.02 ± 0.12 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes