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Information card for entry 4106738
Preview
| Coordinates | 4106738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H21 N O2 |
|---|---|
| Calculated formula | C12 H21 N O2 |
| SMILES | C\1(=N/O)CCCCCCCCCCC1=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 | 5.492 ± 0.004 Å |
| b | 8.188 ± 0.006 Å |
| c | 13.97 ± 0.01 Å |
| α | 96.069 ± 0.012° |
| β | 100.109 ± 0.011° |
| γ | 104.7 ± 0.011° |
| Cell volume | 590.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1373 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
4106738.cif |
| 219271 | 2019-10-11 | cif/4/ Updated bibliographic information in entries 4106737-4106739, 4121881. |
4106738.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. |
4106738.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. |
4106738.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106738.cif |
| 53543 | 2012-04-20 | cif/ Adding structures of 4106738 via cif-deposit CGI script. |
4106738.cif |
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Users of the data should acknowledge the original authors of the
structural data.