Information card for entry 8101531

Structure parameters

• Formula: C9 H22 Co F9 N4 O11 S3
• Calculated formula: C9 H18 Co F9 N4 O11 S3
• SMILES: [Co]123([OH2])([OH2])[NH2]CC[N]3(CC[NH2]1)CC[NH2]2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Crystal structure of diaqua[tris(2-aminoethyl)amine]cobalt(III) tris (trifluoromethanesulfonate), [Co(tren)(OH~2~)~2~](CF~3~SO~3~)~3~
• Authors of publication: Düpre, Y.; Bartscherer, E.; Sander, J.; Huch, V.; Hegetschweiler, K.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 3
• Pages of publication: 406 - 409
• a: 17.97 ± 0.004 Å
• b: 12.288 ± 0.002 Å
• c: 21.9 ± 0.004 Å
• α: 90°
• β: 90.73 ± 0.03°
• γ: 90°
• Cell volume: 4835.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1179
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No