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Information card for entry 4343317
Preview
| Coordinates | 4343317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H26 N4 O2 P2 Se2 |
|---|---|
| Calculated formula | C22 H26 N4 O2 P2 Se2 |
| SMILES | c1(ccc(C#N)cc1)OP1(N(C(C)(C)C)P(N1C(C)(C)C)(Oc1ccc(C#N)cc1)=[Se])=[Se] |
| Title of publication | Synthesis and Hydrolytic Studies on the Air-Stable [(4-CN-PhO)(E)P(μ-N(t)Bu)]2 (E = O, S, and Se) Cyclodiphosphazanes. |
| Authors of publication | Shi, Yan X.; Liang, Rong Z.; Martin, Katherine A.; Weston, Nicholas; Gonzalez-Calera, Silvia; Ganguly, Rakesh; Li, Yongxin; Lu, Yunpeng; Ribeiro, António J M; Ramos, Maria J.; Fernandes, Pedro A.; García, Felipe |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 13 |
| Pages of publication | 6423 - 6432 |
| a | 17.3148 ± 0.0009 Å |
| b | 16.5674 ± 0.0008 Å |
| c | 9.0063 ± 0.0005 Å |
| α | 90° |
| β | 99.046 ± 0.002° |
| γ | 90° |
| Cell volume | 2551.4 ± 0.2 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0713 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4343317.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4343317.cif |
| 141335 | 2015-07-08 | cif/ Updating files of 4343313, 4343314, 4343315, 4343316, 4343317, 4343318 Original log message: Adding full bibliography for 4343313--4343318.cif. |
4343317.cif |
| 139135 | 2015-06-13 | cif/ Adding structures of 4343317 via cif-deposit CGI script. |
4343317.cif |
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Users of the data should acknowledge the original authors of the
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