Information card for entry 7004336

Structure parameters

• Common name: Di-2-pyrymidonium dichloride-di-iodide
• Chemical name: Di-2-pyrymidonium dichloride-di-iodide
• Formula: C4 H5 Cl I N2 O
• Calculated formula: C4 H5 Cl I N2 O
• Title of publication: Structural motifs of diiodine complexes with amides and thioamides
• Authors of publication: Parigoridi, Ioanna-Efpraxia; Corban, Ghada J.; Hadjikakou, Sotiris K.; Hadjiliadis, Nick; Kourkoumelis, Nikolaos; Kostakis, George; Psycharis, Vassilis; Raptopoulou, Catherine P.; Kubicki, Maciej
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 38
• Pages of publication: 5159 - 5165
• a: 7.849 ± 0.002 Å
• b: 10.448 ± 0.002 Å
• c: 9.57 ± 0.003 Å
• α: 90°
• β: 102.55 ± 0.01°
• γ: 90°
• Cell volume: 766 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 6
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No