Information card for entry 2227678

Structure parameters

• Chemical name: 1-(2-hydroxyethyl)-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium perchlorate
• Formula: C6 H10 Cl N3 O7
• Calculated formula: C6 H10 Cl N3 O7
• SMILES: OCCn1c([nH+]cc1N(=O)=O)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Metronidazolium perchlorate
• Authors of publication: Wang, Yong-Tao; Chu, Xiao-Lei; Yan, Shi-Chen; Tang, Gui-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2647
• a: 7.8541 ± 0.0013 Å
• b: 10.6791 ± 0.0017 Å
• c: 13.032 ± 0.002 Å
• α: 90°
• β: 93.904 ± 0.002°
• γ: 90°
• Cell volume: 1090.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes