Information card for entry 2108187

Structure parameters

• Common name: compound 1alpha
• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• Title of publication: Phase transition and proton ordering at 50K in 3-(pyridin-4-yl)pentane-2,4-dione
• Authors of publication: Truong, Khai-Nghi; Merkens, Carina; Meven, Martin; Faßbänder, Björn; Dronskowski, Richard; Englert, Ulli
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 1172 - 1178
• a: 11.0366 ± 0.0004 Å
• b: 13.2899 ± 0.0005 Å
• c: 6.3763 ± 0.0002 Å
• α: 90°
• β: 99.548 ± 0.002°
• γ: 90°
• Cell volume: 922.29 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.126
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.793 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes