Information card for entry 2021152

Structure parameters

• Common name: (6-Amino-5-fluorocytosine)aquadibromidozinc(II)‒4-amino-5-fluorocytosine (1/1)
• Chemical name: (6-Amino-5-fluoro-1,2-dihydropyrimidin-2-one-κ<i>N</i>^3^)aquadibromidozinc(II)‒4-amino-5-fluorocytosine (1/1)
• Formula: C8 H10 Br2 F2 N6 O3 Zn
• Calculated formula: C8 H10 Br2 F2 N6 O3 Zn
• SMILES: [Zn](Br)([OH2])(Br)[n]1c(=O)[nH]c(c(c1)F)N.[nH]1c(=O)nc(c(c1)F)N
• Title of publication: Supramolecular architectures in metal(II) (Cd/Zn) halide/nitrate complexes of cytosine/5-fluorocytosine
• Authors of publication: Karthikeyan, Ammasai; Zeller, Matthias; Thomas Muthiah, Packianathan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• a: 8.0586 ± 0.0004 Å
• b: 10.1383 ± 0.0004 Å
• c: 10.1842 ± 0.0004 Å
• α: 89.6438 ± 0.0013°
• β: 68.0189 ± 0.0012°
• γ: 67.7878 ± 0.0012°
• Cell volume: 705.39 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes