Information card for entry 2017108

Structure parameters

• Chemical name: <i>rac</i>-bis(ethane-1,2-diamine)(oxamato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III) bis(trifluoromethanesulfonate) dihydrate
• Formula: C8 H22 Co F6 N5 O11 S2
• Calculated formula: C8 H22 Co F6 N5 O11 S2
• SMILES: [Co]123([O]=C(N)C(=O)O1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
• Title of publication: Linkage isomeric oxamate chelates: <i>rac</i>-bis(ethane-1,2-diamine)oxamatocobalt(III) bis(trifluoromethanesulfonate) dihydrate and Λ(+)~578~-bis(ethane-1,2-diamine)[oxamato(2{-})]cobalt(III) trifluoromethanesulfonate
• Authors of publication: Hammershøi, Anders; Magnussen, Magnus
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m201 - m204
• a: 6.2621 ± 0.0009 Å
• b: 10.6826 ± 0.0007 Å
• c: 16.4111 ± 0.0006 Å
• α: 92.214 ± 0.005°
• β: 94.35 ± 0.005°
• γ: 98.257 ± 0.007°
• Cell volume: 1081.95 ± 0.18 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No