Information card for entry 7024028

Structure parameters

• Formula: C61 H54 Cl2 Fe2 N8 O13
• Calculated formula: C61 H54 Cl2 Fe2 N8 O13
• SMILES: [Fe]12(O[Fe]34(Oc5ccc(N(=O)=O)cc5C=[N]3[C@H](C)c3ccccc3)Oc3ccc(cc3C=[N]4[C@@H](c3ccccc3)C)N(=O)=O)(Oc3ccc(cc3C=[N]1[C@H](C)c1ccccc1)N(=O)=O)Oc1ccc(N(=O)=O)cc1C=[N]2[C@H](C)c1ccccc1.ClCCl
• 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: 10.8389 ± 0.0008 Å
• b: 11.0719 ± 0.0009 Å
• c: 49.761 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5971.7 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No