Information card for entry 2215326

Structure parameters

• Chemical name: 1,3-Dibutyl-1H-purine-2,6(3H,7H)-dione
• Formula: C13 H20 N4 O2
• Calculated formula: C13 H20 N4 O2
• Title of publication: 1,3-Dibutyl-1<i>H</i>-purine-2,6(3<i>H</i>,7<i>H</i>)-dione
• Authors of publication: Jing, Zuo-Liang; Yu, Ming; Chen, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3996 - o3996
• a: 14.23 ± 0.0014 Å
• b: 9.412 ± 0.0008 Å
• c: 10.728 ± 0.001 Å
• α: 90°
• β: 101.29 ± 0.004°
• γ: 90°
• Cell volume: 1409 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0701
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes