Information card for entry 7024027

Structure parameters

• Formula: C68 H72 Fe2 N4 O5
• Calculated formula: C68 H72 Fe2 N4 O5
• SMILES: [Fe]12(O[Fe]34(Oc5c(C)cc(C)cc5C=[N]3[C@H](C)c3ccccc3)Oc3c(C)cc(C)cc3C=[N]4[C@H](C)c3ccccc3)(Oc3c(C)cc(C)cc3C=[N]1[C@H](C)c1ccccc1)Oc1c(C)cc(C)cc1C=[N]2[C@H](C)c1ccccc1
• Title of publication: Chirality and diastereoselection in the mu-oxo diiron complexes L(2)Fe-O-FeL(2) (L = bidentate salicylaldiminato).
• Authors of publication: Becker, Jan M.; Barker, James; Clarkson, Guy J.; van Gorkum, Remy; Johal, Gursharon K.; Walton, Richard I.; Scott, Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 2309 - 2326
• a: 12.1688 ± 0.0005 Å
• b: 21.9511 ± 0.0004 Å
• c: 22.1026 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5904 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1374
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No