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Information card for entry 1507654
Preview
| Coordinates | 1507654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H15 Cl N6 O2 |
|---|---|
| Calculated formula | C11 H15 Cl N6 O2 |
| SMILES | Clc1ncc(CN(/N=C/C(C)C)C(=N\N(=O)=O)\N)cc1 |
| Title of publication | N'-Nitro-2-hydrocarbylidenehydrazinecarboximidamides: Design, Synthesis, Crystal Structure, Insecticidal Activity, and Structure-Activity Relationships. |
| Authors of publication | Su, Wangcang; Zhou, Yihui; Ma, Yongqiang; Wang, Lei; Zhang, Zheng; Rui, Changhui; Duan, Hongxia; Qin, Zhaohai |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2012 |
| Journal volume | 60 |
| Journal issue | 20 |
| Pages of publication | 5028 - 5034 |
| a | 8.738 ± 0.002 Å |
| b | 17.846 ± 0.004 Å |
| c | 9.701 ± 0.003 Å |
| α | 90° |
| β | 114.164 ± 0.004° |
| γ | 90° |
| Cell volume | 1380.2 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507654.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507654.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507654.cif |
| 59757 | 2012-06-13 | cif/ Adding structures of 1507654 via cif-deposit CGI script. |
1507654.cif |
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Users of the data should acknowledge the original authors of the
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