Information card for entry 7232111

Structure parameters

• Common name: 4-chlorobenzonitrile oxide
• Chemical name: 4-chlorobenzonitrile-N-oxide
• Formula: C3.5 H2 Cl0.5 N0.5 O0.5
• Calculated formula: C3.5 H2 Cl0.5 N0.5 O0.5
• 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: 4.5995 ± 0.0004 Å
• b: 7.7964 ± 0.0007 Å
• c: 9.3711 ± 0.0008 Å
• α: 90°
• β: 101.201 ± 0.001°
• γ: 90°
• Cell volume: 329.64 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No