Information card for entry 1515203

Structure parameters

• Common name: 08126
• Formula: C30 H26 Fe2 N6 O9
• Calculated formula: C30 H26 Fe2 N6 O9
• SMILES: [Fe]1234(OC(=O)C[N]2(CC(=O)O1)C(c1[n]3cccc1)c1[n]4cccc1)O[Fe]1234OC(=O)C[N]2(CC(=O)O1)C(c1[n]3cccc1)c1[n]4cccc1
• Title of publication: A Mononuclear Carboxylate-Rich Oxoiron(IV) Complex: a Structural and Functional Mimic of TauD Intermediate 'J'
• Authors of publication: McDonald, Aidan R.; Guo, Yisong; Vu, Van V.; Bominaar, Emile L.; Münck, Eckard; Que, Jr, Lawrence
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1680 - 1693
• a: 18.81 ± 0.003 Å
• b: 8.8413 ± 0.0012 Å
• c: 23.661 ± 0.003 Å
• α: 90°
• β: 109.478 ± 0.002°
• γ: 90°
• Cell volume: 3709.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No