Information card for entry 2218857

Structure parameters

• Chemical name: 3a,11b-Dihydroxy-2-oxo-2,3,3a,11b-tetrahydro-1<i>H</i>- imidazo[4,5-<i>f</i>][1,10]phenanthrolin-7-ium chloride
• Formula: C13 H11 Cl N4 O3
• Calculated formula: C13 H11 Cl N4 O3
• SMILES: c1ccc2[C@]3([C@@](c4cccnc4c2[nH+]1)(NC(=O)N3)O)O.[Cl-].c1ccc2[C@@]3([C@](c4cccnc4c2[nH+]1)(NC(=O)N3)O)O.[Cl-]
• Title of publication: 3a,11b-Dihydroxy-2-oxo-2,3,3a,11b-tetrahydro-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthrolin-7-ium chloride
• Authors of publication: Huang, Ying; Chen, Ming-Hua; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1489
• a: 7.942 ± 0.0013 Å
• b: 20.352 ± 0.003 Å
• c: 8.2972 ± 0.0014 Å
• α: 90°
• β: 106.62 ± 0.005°
• γ: 90°
• Cell volume: 1285.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes