Information card for entry 7113423

Structure parameters

• Formula: C21 H38 B I Mn S3
• Calculated formula: C21 H38 B I Mn S3
• SMILES: [Mn]12(I)[S](C[B](c3ccccc3)(C[S]1C(C)(C)C)C[S]2C(C)(C)C)C(C)(C)C
• 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: 10.215 ± 0.003 Å
• b: 14.928 ± 0.004 Å
• c: 35.622 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5432 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No