Information card for entry 2203798

Structure parameters

• Chemical name: fac-Triaqua[tris(2-pyridyl)amine]chromium(III) trifluoromethanesulfonate
• Formula: C18 H18 Cr F9 N4 O12 S3
• Calculated formula: C18 H18 Cr F9 N4 O12 S3
• SMILES: c12cccc[n]1[Cr]1([OH2])([n]3c(N2c2cccc[n]12)cccc3)([OH2])[OH2].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: <i>fac</i>-Triaqua[tris(2-pyridyl)amine-κ^3^<i>N</i>]chromium(III) tris(trifluoromethanesulfonate)
• Authors of publication: Terasaki, Yukiko; Fujihara, Takashi; Nagasawa, Akira; Kaizaki, Sumio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m854 - m856
• a: 13.0562 ± 0.0003 Å
• b: 13.0562 ± 0.0003 Å
• c: 10.4754 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1546.45 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes