Information card for entry 7030169

Structure parameters

• Formula: C106 H96 B2 Fe2 N12 O6
• Calculated formula: C106 H96 B2 Fe2 N12 O6
• 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: 9.6359 ± 0.001 Å
• b: 13.4413 ± 0.0014 Å
• c: 18.205 ± 0.002 Å
• α: 95.633 ± 0.009°
• β: 105.298 ± 0.01°
• γ: 99.002 ± 0.009°
• Cell volume: 2222.1 ± 0.4 ų
• Cell temperature: 101 ± 1 K
• Ambient diffraction temperature: 101 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No