Information card for entry 7150688

Structure parameters

• Common name: 1,4-Bis(pyrimidine-2,4-dione-5-yl)butadiyne
• Chemical name: 1,4-Bis(pyrimidine-2,4-dione-5-yl)butadiyne
• Formula: C16 H18 N4 O6 S2
• Calculated formula: C16 H18 N4 O6 S2
• Title of publication: Rigid rod and tetrahedral hybrid compounds featuring nucleobase and nucleoside end-capped structures
• Authors of publication: Schindler, Diana; Eißmann, Frank; Weber, Edwin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3549 - 3560
• a: 17.635 ± 0.003 Å
• b: 11.989 ± 0.003 Å
• c: 9.298 ± 0.002 Å
• α: 90°
• β: 102.961 ± 0.013°
• γ: 90°
• Cell volume: 1915.8 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No