Information card for entry 7030164

Structure parameters

• Formula: C60 H47 B Cl2 Fe N8 O2
• Calculated formula: C60 H47 B Cl2 Fe N8 O2
• SMILES: [Fe]123(Oc4ccc(O)cc4c4[n]3c3c(n4C)cccc3)[n]3n(c(cc3c3ccccc3)c3ccccc3)[BH](n3[n]1c(cc3c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1.ClCCl
• 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: 14.5859 ± 0.0005 Å
• b: 13.6416 ± 0.0004 Å
• c: 25.209 ± 0.0008 Å
• α: 90°
• β: 93.779 ± 0.003°
• γ: 90°
• Cell volume: 5005.1 ± 0.3 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No