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Information card for entry 4106737
Preview
| Coordinates | 4106737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C5 H8 N O2.5 |
|---|---|
| Calculated formula | C5 H8 N O2.5 |
| SMILES | C1C(=O)/C(=N/O)CC1.O |
| Title of publication | Metal Nitrite: A Powerful Oxidizing Reagent |
| Authors of publication | Baidya, Mahiuddin; Yamamoto, Hisashi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Journal issue | 35 |
| Pages of publication | 13880 - 13882 |
| a | 8.588 ± 0.002 Å |
| b | 10.497 ± 0.003 Å |
| c | 13.784 ± 0.003 Å |
| α | 90° |
| β | 112.505 ± 0.011° |
| γ | 90° |
| Cell volume | 1148 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0603 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106737.cif |
| 219271 | 2019-10-11 | cif/4/ Updated bibliographic information in entries 4106737-4106739, 4121881. |
4106737.cif |
| 201982 | 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. |
4106737.cif |
| 178813 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/67. |
4106737.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106737.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4106737.cif |
| 53542 | 2012-04-20 | cif/ Adding structures of 4106737 via cif-deposit CGI script. |
4106737.cif |
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Users of the data should acknowledge the original authors of the
structural data.