Information card for entry 7217014

Structure parameters

• Chemical name: 1,3-bis(1-uracilyl)-propan-2-one
• Formula: C11 H10 N4 O5
• Calculated formula: C11 H10 N4 O5
• Title of publication: Synthesis and supramolecular assembly of 1,3-bis(1′-uracilyl)-2-propanone
• Authors of publication: Roviello, Giovanni N.; Roviello, Giuseppina; Musumeci, Domenica; Capasso, Domenica; Di Gaetano, Sonia; Costanzo, Michele; Pedone, Carlo
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 54
• Pages of publication: 28691
• a: 15.061 ± 0.005 Å
• b: 4.938 ± 0.002 Å
• c: 20.805 ± 0.003 Å
• α: 90°
• β: 130.93 ± 0.02°
• γ: 90°
• Cell volume: 1169 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No