Information card for entry 7030165

Structure parameters

• Formula: C54.77 H44.53 B Cl3.53 Fe N6 O3
• Calculated formula: C54.766 H44.532 B Cl3.532 Fe N6 O3
• 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: 11.2362 ± 0.0004 Å
• b: 17.7643 ± 0.0006 Å
• c: 25.2782 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5045.6 ± 0.3 ų
• Cell temperature: 100.2 K
• Ambient diffraction temperature: 100.2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.241
• Weighted residual factors for all reflections included in the refinement: 0.2437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No