Information card for entry 7030168

Structure parameters

• Formula: C68 H55 B Fe N8 O2
• Calculated formula: C68 H55 B Fe N8 O2
• SMILES: [Fe]12(Oc3cc(c(O)c(c3)C)C)([n]3n(c(cc3c3ccccc3)c3ccccc3)[BH](n3[n]1c(cc3c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1)[n]1[nH]c(cc1c1ccccc1)c1ccccc1
• 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: 17.8034 ± 0.0007 Å
• b: 22.3235 ± 0.001 Å
• c: 13.6123 ± 0.0006 Å
• α: 90°
• β: 99.746 ± 0.004°
• γ: 90°
• Cell volume: 5331.9 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No