Information card for entry 7214629

Structure parameters

• Common name: N1-hexylthymine
• Chemical name: 1-hexyl-5-methylpyrimidine-2,4(1H,3H)-dione
• Formula: C11 H18 N2 O2
• Calculated formula: C11 H18 N2 O2
• Title of publication: Experimental and theoretical study of thymine and cytosine derivatives: the crucial role of weak noncovalent interactions
• Authors of publication: Barceló-Oliver, Miquel; Baquero, Beatriz A.; Bauzá, Antonio; García-Raso, Angel; Terrón, Angel; Mata, Ignasi; Molins, Elies; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5777
• a: 11.6964 ± 0.0008 Å
• b: 17.7522 ± 0.0004 Å
• c: 22.794 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4732.9 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No