Information card for entry 2233090

Structure parameters

• Common name: 3a,11b-Dihydroxy-3a,11b-dihydro-1<i>H</i>-imidazo[4,5- <i>f</i>][1,10]phenanthroline-2(3<i>H</i>)-thione
• Chemical name: 2,6-dihydroxy-11,14-diazatetracyclo[11.4.0.0^2,6^.0^7,12^]heptadeca- 1(13),7(12),8,10,14,16-hexaene-4-thione
• Formula: C13 H10 N4 O2 S
• Calculated formula: C13 H10 N4 O2 S
• SMILES: S=C1N[C@]2(O)c3c(nccc3)c3ncccc3[C@]2(O)N1
• Title of publication: 3a,11b-Dihydroxy-3a,11b-dihydro-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-2(3<i>H</i>)-thione
• Authors of publication: Wang, Hua; Mei, Peng; Chu, Wen-Yi; Sun, Zhi-Zhong; Hou, Yan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o208
• a: 11.259 ± 0.004 Å
• b: 12.815 ± 0.004 Å
• c: 8.565 ± 0.003 Å
• α: 90°
• β: 100.382 ± 0.005°
• γ: 90°
• Cell volume: 1215.6 ± 0.7 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: 0.1623
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes