Information card for entry 7019062

Structure parameters

• Formula: C20 H40 Fe3 N4 O19
• Calculated formula: C20 H36 Fe3 N4 O19
• SMILES: C1[N]23CC(=O)O[Fe]43(OC(=O)C2)(O[Fe]2356[N](CC[N]2(CC(=O)O6)C)(CC(=O)O3)CC(=O)O5)[N](C1)(CC(=O)O4)C.[OH](C)[Fe]([OH2])([OH2])([OH]C)([OH2])[OH2]
• 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: 19.726 ± 0.003 Å
• b: 11.2284 ± 0.0017 Å
• c: 14.423 ± 0.002 Å
• α: 90°
• β: 102.109 ± 0.002°
• γ: 90°
• Cell volume: 3123.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No