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Information card for entry 1501729
Preview
| Coordinates | 1501729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | p,N-dichloro-3?-methylacetanilide |
|---|---|
| Chemical name | N-chloro-N-(4-chloro-3-methylphenyl)acetamide |
| Formula | C9 H9 Cl2 N O |
| Calculated formula | C9 H9 Cl2 N O |
| SMILES | ClN(c1cc(c(Cl)cc1)C)C(=O)C |
| Title of publication | Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. |
| Authors of publication | Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 26 |
| Pages of publication | 7834 - 7848 |
| a | 7.034 ± 0.015 Å |
| b | 7.673 ± 0.015 Å |
| c | 10.57 ± 0.03 Å |
| α | 83.42 ± 0.03° |
| β | 70.6 ± 0.03° |
| γ | 82.082 ± 0.018° |
| Cell volume | 532 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1601 |
| Residual factor for significantly intense reflections | 0.0861 |
| Weighted residual factors for significantly intense reflections | 0.2519 |
| Weighted residual factors for all reflections included in the refinement | 0.3453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1501729.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1501729.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501729.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501729.cif |
| 35078 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501729 via cif-deposit CGI script. |
1501729.cif |
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Users of the data should acknowledge the original authors of the
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