Information card for entry 7232108

Structure parameters

• Common name: 2,6-dichlorobenzonitrile oxide
• Chemical name: 2,6-dichlorobenzonitrile-N-oxide
• Formula: C7 H3 Cl2 N O
• Calculated formula: C7 H3 Cl2 N O
• Title of publication: Intramolecular geometry and intermolecular interactions of the CNO group of crystalline benzonitrile oxides: a comparison with phenyl cyanates, phenyl isocyanates, and phenyl azides
• Authors of publication: Dhami, Jaya K.; Idzorek, Kiersten M.; Johnson, Ryan B.; Van Auken, Kaitlyn S.; Ojala, William H.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 908
• a: 3.9611 ± 0.0002 Å
• b: 13.3377 ± 0.0005 Å
• c: 14.48 ± 0.0005 Å
• α: 90°
• β: 97.848 ± 0.002°
• γ: 90°
• Cell volume: 757.84 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No