Information card for entry 2021956

Structure parameters

• Chemical name: 6-Amino-7<i>H</i>-purine-1,9-diium tetrachloridogold(III) chloride monohydrate
• Formula: C5 H9 Au Cl5 N5 O
• Calculated formula: C5 H9 Au Cl5 N5 O
• SMILES: [Au](Cl)(Cl)(Cl)[Cl-].[Cl-].O.Nc1[nH+]cnc2[nH]c[nH+]c12
• Title of publication: Syntheses and crystal structures of new aurate salts of adenine or guanine nucleobases
• Authors of publication: Savchenkov, Anton; Demina, Ludmila; Safonov, Alexey; Grigoriev, Mikhail; Solovov, Roman; Abkhalimov, Evgeny
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 15.7712 ± 0.001 Å
• b: 13.0392 ± 0.0008 Å
• c: 13.0556 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2684.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes