Information card for entry 7210519

Structure parameters

• Formula: C14 H11 N O2
• Calculated formula: C14 H11 N O2
• SMILES: O=C(c1ccccc1)/C(=N/O)c1ccccc1
• Title of publication: Crystal structures of benzil monoximes controlled through configurational isomerism, molecular substitution and external complexation
• Authors of publication: Klein, Cornelia; Fischer, Conrad; Seichter, Wilhelm; Schwarzer, Anke; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1931
• a: 6.9211 ± 0.0003 Å
• b: 7.0512 ± 0.0002 Å
• c: 22.9837 ± 0.0007 Å
• α: 90°
• β: 93.948 ± 0.002°
• γ: 90°
• Cell volume: 1118.99 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No