Information card for entry 7113420

Structure parameters

• Formula: C35 H46 B Fe O2 S3
• Calculated formula: C35 H46 B Fe O2 S3
• SMILES: [Fe]123([S](C[B](c4ccccc4)(C[S]1C(C)(C)C)C[S]2C(C)(C)C)C(C)(C)C)Oc1c2ccccc2c2ccccc2c1O3
• Title of publication: Five-coordinate MII-semiquinonate (M = Fe, Mn, Co) complexes: reactivity models of the catechol dioxygenases
• Authors of publication: Peng Wang; Glenn P. A. Yap; Charles G. Riordan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5871
• a: 10.245 ± 0.0011 Å
• b: 11.9217 ± 0.0012 Å
• c: 14.9933 ± 0.0015 Å
• α: 74.462 ± 0.002°
• β: 80.159 ± 0.002°
• γ: 78.808 ± 0.002°
• Cell volume: 1717 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0606
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No