Information card for entry 7030167

Structure parameters

• Formula: C59 H57 B F3 Fe N7 O6 S
• Calculated formula: C59 H57 B F3 Fe N7 O6 S
• SMILES: [Fe]123(Oc4ccc(O)cc4[O]1C)[n]1n(c(cc1c1ccccc1)c1ccccc1)[BH](n1[n]2c(cc1c1ccccc1)c1ccccc1)n1[n]3c(cc1c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.[NH+](CC)(CC)CC
• Title of publication: Structural, spectroscopic, and electrochemical properties of nonheme Fe(II)-hydroquinonate complexes: synthetic models of hydroquinone dioxygenases.
• Authors of publication: Baum, Amanda E.; Park, Heaweon; Wang, Denan; Lindeman, Sergey V.; Fiedler, Adam T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 39
• Pages of publication: 12244 - 12253
• a: 9.6832 ± 0.0004 Å
• b: 9.8868 ± 0.0005 Å
• c: 28.3671 ± 0.0015 Å
• α: 85.74 ± 0.004°
• β: 86.952 ± 0.004°
• γ: 81.003 ± 0.004°
• Cell volume: 2672.5 ± 0.2 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100.05 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No