Information card for entry 4113049

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• Title of publication: Enol-Enamine Tautomerism in Crystals of 1,3-Bis(pyridin-2-yl) Propan-2-one: A Combined Crystallographic and Quantum-Chemical Investigation of the Effect of Packing on Tautomerization Processes
• Authors of publication: Oded Godsi; Boaz Turner; Kinga Suwinska; Uri Peskin; Yoav Eichen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13519 - 13525
• a: 11.1582 ± 0.0002 Å
• b: 10.6203 ± 0.0002 Å
• c: 17.8002 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2109.38 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No