Information card for entry 4339355

Structure parameters

• Formula: C12 H14 Cl2 N10
• Calculated formula: C12 H14 Cl2 N10
• SMILES: c1nc(c2c([nH]1)nc[nH+]2)NCCNc1c2c([nH+]cn1)nc[nH]2.[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: 7.8134 ± 0.0012 Å
• b: 25.3269 ± 0.0019 Å
• c: 8.4967 ± 0.0015 Å
• α: 90.02 ± 0.01°
• β: 112.672 ± 0.014°
• γ: 90.02 ± 0.01°
• Cell volume: 1551.5 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No