Information card for entry 4339353

Structure parameters

• Formula: C12 H14 Cl2 N10
• Calculated formula: C12 H14 Cl2 N10
• SMILES: c12c(nc[nH]1)[nH+]cnc2NCCNc1c2c(nc[nH]2)[nH+]cn1.[Cl-].[Cl-]
• 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: 5.257 Å
• b: 12.925 Å
• c: 11.734 Å
• α: 90°
• β: 94.79°
• γ: 90°
• Cell volume: 794.502 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No