Information card for entry 4110921

Structure parameters

• Common name: BSIH
• Formula: C19 H22 B N3 O3
• Calculated formula: C19 H22 B N3 O3
• SMILES: O=C(N/N=C/c1c(B2OC(C(O2)(C)C)(C)C)cccc1)c1ccncc1
• Title of publication: A Pro-Chelator Triggered by Hydrogen Peroxide Inhibits Iron-Promoted Hydroxyl Radical Formation
• Authors of publication: Louise K. Charkoudian; David M. Pham; Katherine J. Franz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12424 - 12425
• a: 12.0355 ± 0.0005 Å
• b: 18.2487 ± 0.0008 Å
• c: 8.5936 ± 0.0004 Å
• α: 90°
• β: 97.444 ± 0.003°
• γ: 90°
• Cell volume: 1871.52 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1192
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No