Information card for entry 7019064

Structure parameters

• Common name: '(m2-Oxo)-bis(N,N'-dimethylethylenediamine-diacetato- N,N',O,O')-diiron(iii)
• Chemical name: '(m2-Oxo)-bis(N,N'-dimethylethylenediamine-diacetato-N,N',O,O')-diiron(iii)
• Formula: C34 H64 Fe4 N8 O20
• Calculated formula: C34 H36 Fe4 N8 O22
• SMILES: C1C[N]2(CC(=O)O[Fe]3452[N]1(CC(O3)=[O][Fe]1236[N](CC[N]1(CC(=O)O2)C)(CC(O3)=[O][Fe]123(O4)[N](CC[N]1(CC(=O)O2)C)(CC(O3)=[O][Fe]123([N](CC[N]1(CC(=O)O2)C)(CC(O3)=[O]5)C)O6)C)C)C)C.CO.CO.O.O
• Title of publication: Studies of iron(II) and iron(III) complexes with fac-N2O, cis-N2O2 and N2O3 donor ligands: models for the 2-His 1-carboxylate motif of non-heme iron monooxygenases.
• Authors of publication: Cappillino, Patrick J.; Miecznikowski, John R.; Tyler, Laurie A.; Tarves, Paul C.; McNally, Joshua S.; Lo, Wayne; Kasibhatla, Bala Sundari T.; Krzyaniak, Matthew D.; McCracken, John; Wang, Feng; Armstrong, William H.; Caradonna, John P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5662 - 5677
• a: 12.882 ± 0.0005 Å
• b: 12.882 ± 0.0005 Å
• c: 13.7401 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2280.11 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No