Information card for entry 4332230

Structure parameters

• Formula: C21 H31 F6 Fe N3 O12 S2
• Calculated formula: C21 H31 F6 Fe N3 O12 S2
• SMILES: [Fe]1234([O]=C(OC)[C@H]5[N]3(Cc3[n]2c(ccc3)C[N]24CCC[C@H]2C(=[O]1)OC)CCC5)([OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Diastereopure Fe(II) and Zn(II) Complexes Derived from a TridentateN,N‘,N-Bis(methyl-l-prolinate)-Substituted Pyridine Ligand
• Authors of publication: Gosiewska, Silvia; Cornelissen, Jeroen J. L. M.; Lutz, Martin; Spek, Anthony L.; van Koten, Gerard; Klein Gebbink, Robertus J. M.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4214 - 4227
• a: 9.6431 ± 0.0007 Å
• b: 13.9031 ± 0.0012 Å
• c: 11.4677 ± 0.0012 Å
• α: 90°
• β: 99.851 ± 0.009°
• γ: 90°
• Cell volume: 1514.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No