Information card for entry 4339354

Structure parameters

• Formula: C13 H17 Cl4 N8 O3.5 Zn
• Calculated formula: C13 H17 Cl4 N8 O3.5 Zn
• SMILES: [nH]1cnc2c(c1=O)[nH+]cn2CCCn1c2nc[nH]c(=O)c2[nH+]c1.[Zn](Cl)(Cl)([Cl-])[Cl-].O.O
• Title of publication: Anion-pi interactions in bisadenine derivatives: a combined crystallographic and theoretical study.
• Authors of publication: Garcia-Raso, Angel; Albertí, Francisca M; Fiol, Juan J.; Tasada, Andres; Barceló-Oliver, Miquel; Molins, Elies; Escudero, Daniel; Frontera, Antonio; Quiñonero, David; Deyà, Pere M
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 10724 - 10735
• a: 10.8483 ± 0.0018 Å
• b: 12.347 ± 0.003 Å
• c: 18.14 ± 0.003 Å
• α: 102.894 ± 0.017°
• β: 90.66 ± 0.016°
• γ: 115.787 ± 0.019°
• Cell volume: 2116.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No