Information card for entry 2243312

Structure parameters

• Chemical name: 1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1<i>H</i>-purin-9-ium aquatrichloridozincate(II)
• Formula: C7 H11 Cl3 N4 O3 Zn
• Calculated formula: C7 H11 Cl3 N4 O3 Zn
• SMILES: C1(=O)N(c2c(C(=O)N1C)[nH]c[nH+]2)C.[OH2][Zn](Cl)(Cl)Cl
• Title of publication: Crystal structure and Hirshfeld surface analysis of (C~7~H~9~N~4~O~2~)[ZnCl~3~(H~2~O)]
• Authors of publication: El Hamdani, Hicham; El Amane, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 506 - 509
• a: 8.0932 ± 0.0014 Å
• b: 13.744 ± 0.003 Å
• c: 12.429 ± 0.002 Å
• α: 90°
• β: 92.29 ± 0.006°
• γ: 90°
• Cell volume: 1381.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0287
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes