Information card for entry 7113424

Structure parameters

• Formula: C35 H46 B Mn O2 S3
• Calculated formula: C35 H46 B Mn O2 S3
• SMILES: [Mn]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: 22.616 ± 0.006 Å
• b: 11.592 ± 0.003 Å
• c: 26.845 ± 0.007 Å
• α: 90°
• β: 95.602 ± 0.006°
• γ: 90°
• Cell volume: 7004 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No