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Information card for entry 4110921
Preview
| Coordinates | 4110921.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4110921.cif |
| 178880 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09. |
4110921.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110921.cif |
| 59928 | 2012-06-14 | cif/ Adding structures of 4110921 via cif-deposit CGI script. |
4110921.cif |
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Users of the data should acknowledge the original authors of the
structural data.