Information card for entry 4111062

Structure parameters

• Common name: ttk-061405
• Chemical name: ttk-061405
• Formula: C37 H49 B Fe N4 S
• Calculated formula: C37 H49 B Fe N4 S
• SMILES: [Fe]1234SCCC[N]51CCC[NH]2CC[NH]3CCC[NH]4CC5.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Functional Model for the Cysteinate-Ligated Non-Heme Iron Enzyme Superoxide Reductase (SOR)
• Authors of publication: Terutaka Kitagawa; Abhishek Dey; Priscilla Lugo-Mas; Jason B. Benedict; Werner Kaminsky; Edward Solomon; Julie A. Kovacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14448 - 14449
• a: 10.996 ± 0.0002 Å
• b: 9.879 ± 0.0002 Å
• c: 32.593 ± 0.0008 Å
• α: 90°
• β: 106.557 ± 0.0007°
• γ: 90°
• Cell volume: 3393.76 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1786
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2335
• 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