Information card for entry 4036696

Structure parameters

• Chemical name: TEMPO
• Formula: C25 H28 N O3
• Calculated formula: C25 H28 N O3
• Title of publication: A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Nonaqueous Media.
• Authors of publication: Aparici-Espert, Isabel; Francés-Monerris, Antonio; Rodríguez-Muñiz, Gemma M; Roca-Sanjuán, Daniel; Lhiaubet-Vallet, Virginie; Miranda, Miguel A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4031 - 4038
• a: 20.7493 ± 0.0011 Å
• b: 15.5182 ± 0.0008 Å
• c: 25.9268 ± 0.0014 Å
• α: 90°
• β: 95.456 ± 0.003°
• γ: 90°
• Cell volume: 8310.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.157
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No