Information card for entry 7113422

Structure parameters

• Formula: C21 H38 B Co I S3
• Calculated formula: C21 H38 B Co I S3
• SMILES: [Co]12([S](C[B](C[S]1C(C)(C)C)(C[S]2C(C)(C)C)c1ccccc1)C(C)(C)C)I
• 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: 12.2969 ± 0.0014 Å
• b: 9.5371 ± 0.0011 Å
• c: 23.054 ± 0.003 Å
• α: 90°
• β: 90.592 ± 0.002°
• γ: 90°
• Cell volume: 2703.6 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No