Information card for entry 2240859

Structure parameters

• Chemical name: 1-(2-Hydroxyethyl)-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium tetrachloridoaurate(III)]
• Formula: C6 H10 Au Cl4 N3 O3
• Calculated formula: C6 H10 Au Cl4 N3 O3
• SMILES: [Au](Cl)(Cl)(Cl)[Cl-].O=N(=O)c1[n+](c([nH]c1)C)CCO
• Title of publication: Crystal structure of metronidazolium tetrachloridoaurate(III)
• Authors of publication: Quinlivan, Patrick J.; Wu, Ja-Shin; Upmacis, Rita K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 810 - 812
• a: 7.324 ± 0.002 Å
• b: 11.972 ± 0.004 Å
• c: 15.667 ± 0.005 Å
• α: 90°
• β: 94.384 ± 0.004°
• γ: 90°
• Cell volume: 1369.7 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0283
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes