Information card for entry 7214631

Structure parameters

• Formula: C40 H70 Cl6 Hg2 N12 O4
• Calculated formula: C40 H70 Cl6 Hg2 N12 O4
• 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: 7.4416 ± 0.0002 Å
• b: 28.1838 ± 0.0011 Å
• c: 25.9487 ± 0.0006 Å
• α: 90°
• β: 91.616 ± 0.003°
• γ: 90°
• Cell volume: 5440.1 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No