Information card for entry 7210518

Structure parameters

• Common name: 1,2-Diphenyl-ethane-1,2-dione monooxime
• Chemical name: 1,2-Diphenyl-ethane-1,2-dione monooxime
• 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: 8.7957 ± 0.0003 Å
• b: 26.8487 ± 0.0008 Å
• c: 10.6539 ± 0.0004 Å
• α: 90°
• β: 105.745 ± 0.002°
• γ: 90°
• Cell volume: 2421.55 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0888
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No