Information card for entry 7116925

Structure parameters

• Formula: C32 H31 B Fe N7 S
• Calculated formula: C32 H31 B Fe N7 S
• SMILES: [Fe]123(SCC[NH2]1)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(cc1C)c1ccccc1)n1[n]3c(cc1C)c1ccccc1
• Title of publication: Dioxygenation of cysteamine to hypotaurine at a tris(pyrazolyl)borate iron(II) unit - cysteamine dioxygenase mimicking?
• Authors of publication: M. Sallmann; B. Braun; C. Limberg
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6785
• a: 9.3767 ± 0.0006 Å
• b: 16.0545 ± 0.0006 Å
• c: 19.6816 ± 0.0015 Å
• α: 90°
• β: 96.784 ± 0.005°
• γ: 90°
• Cell volume: 2942.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No