Information card for entry 2005817

Structure parameters

• Chemical name: 2,2':6',2"-Terpyridinium Trifluoromethanesulfonate
• Formula: C16 H12 F3 N3 O3 S
• Calculated formula: C16 H12 F3 N3 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[nH+]1c(cccc1)c1nc(ccc1)c1ncccc1
• Title of publication: 2,2':6',2''-Terpyridinium Trifluoromethanesulfonate, [terpyH](CF~3~SO~3~)
• Authors of publication: Hergold-Brundic, A.; Popovic, Z.; Matkovic-Calogovic, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3154 - 3157
• a: 12.155 ± 0.002 Å
• b: 10.867 ± 0.001 Å
• c: 6.415 ± 0.001 Å
• α: 77.5 ± 0.01°
• β: 89.76 ± 0.02°
• γ: 76.51 ± 0.02°
• Cell volume: 803.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0431
• Goodness-of-fit parameter for significantly intense reflections: 0.646
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No