Information card for entry 1515202

Structure parameters

• Common name: 10017a
• Formula: C45 H45 Cl5 Fe N3 O4 P
• Calculated formula: C45 H45 Cl5 Fe N3 O4 P
• SMILES: [Fe]1234(Cl)[N](CC(=O)O1)(CC(=O)O2)C(c1cccc[n]31)(c1cccc[n]41)CCCC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• 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: 19.234 ± 0.005 Å
• b: 14.717 ± 0.003 Å
• c: 16.801 ± 0.004 Å
• α: 90°
• β: 107.866 ± 0.003°
• γ: 90°
• Cell volume: 4526.5 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No