Information card for entry 2217055

Structure parameters

• Common name: Doxofyllinium tetrachloridoantimonate(III) monohydrate
• Chemical name: 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-3,7-dihydro-1H-purin-9-ium tetrachloridoantimonate(III) monohydrate
• Formula: C11 H17 Cl4 N4 O5 Sb
• Calculated formula: C11 H17 Cl4 N4 O5 Sb
• SMILES: [Sb](Cl)(Cl)([Cl-])Cl.O1C(OCC1)Cn1c2c(N(C(=O)N(C2=O)C)C)[nH+]c1.O
• Title of publication: Doxofyllinium tetrachloridoantimonate(III) monohydrate
• Authors of publication: Wan Xing Wei; Wen-Jie Feng; Bo-jiöng Zheng; Ying Chen; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m167 - m167
• a: 8.9783 ± 0.0005 Å
• b: 10.4727 ± 0.0005 Å
• c: 11.0357 ± 0.0004 Å
• α: 68.755 ± 0.001°
• β: 82.671 ± 0.002°
• γ: 88.228 ± 0.002°
• Cell volume: 959.1 ± 0.08 ų
• Cell temperature: 153 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes