Information card for entry 7214630

Structure parameters

• Formula: C10 H18 Br N3 O
• Calculated formula: C10 H18 Br N3 O
• 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: 6.685 ± 0.001 Å
• b: 8.004 ± 0.003 Å
• c: 12.907 ± 0.006 Å
• α: 89.62 ± 0.05°
• β: 84.5 ± 0.03°
• γ: 81.14 ± 0.03°
• Cell volume: 679.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1309
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No