Information card for entry 2227446

Structure parameters

• Chemical name: 10,12-Dimethylpteridino[6,7-<i>f</i>][1,10]phenanthroline-11,13(10<i>H</i>,\ 12<i>H</i>)-dione–chloroform (1/1)
• Formula: C19 H13 Cl3 N6 O2
• Calculated formula: C19 H13 Cl3 N6 O2
• SMILES: ClC(Cl)Cl.O=C1N(C(=O)N(c2nc3c(nc12)c1cccnc1c1ncccc31)C)C
• Title of publication: 10,12-Dimethylpteridino[6,7-<i>f</i>][1,10]phenanthroline-11,13(10<i>H</i>,12<i>H</i>)-dione–chloroform (1/1)
• Authors of publication: Olaprath, Waynie; Roden, Jennifer; Wheeler, Kraig A.; McGuire, Mark E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2288
• a: 8.9043 ± 0.0002 Å
• b: 16.4009 ± 0.0004 Å
• c: 13.4872 ± 0.0004 Å
• α: 90°
• β: 108.058 ± 0.001°
• γ: 90°
• Cell volume: 1872.63 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes