Information card for entry 2219113

Structure parameters

• Chemical name: 5,6-Dioxo-1,10-phenanthrolin-1-ium trifluoromethanesulfonate
• Formula: C13 H7 F3 N2 O5 S
• Calculated formula: C13 H7 F3 N2 O5 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O=C1c2ccc[nH+]c2c2ncccc2C1=O
• Title of publication: 5,6-Dioxo-1,10-phenanthrolin-1-ium trifluoromethanesulfonate
• Authors of publication: Onuegbu, Jonathan; Butcher, Ray J.; Hosten, Charles; Udeochu, Uche Charles; Bakare, Oladapo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1543
• a: 6.4896 ± 0.0002 Å
• b: 16.3963 ± 0.0005 Å
• c: 13.243 ± 0.0003 Å
• α: 90°
• β: 94.393 ± 0.002°
• γ: 90°
• Cell volume: 1404.99 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes