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Information card for entry 1557869
Preview
| Coordinates | 1557869.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H17 Br O4 |
|---|---|
| Calculated formula | C14 H17 Br O4 |
| SMILES | Brc1c(cc(C(C)(C)C)cc1C(=O)OC)C(=O)OC |
| Title of publication | Synthesis and properties of hypervalent electron-rich pentacoordinate nitrogen compounds |
| Authors of publication | Yan, Chenting; Takeshita, Masato; Nakatsuji, Jun-ya; Kurosaki, Akihiro; Sato, Kaoko; Shang, Rong; Nakamoto, Masaaki; Yamamoto, Yohsuke; Adachi, Yohei; Furukawa, Ko; Kishi, Ryohei; Nakano, Masayoshi |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 19 |
| Pages of publication | 5082 - 5088 |
| a | 21.874 ± 0.005 Å |
| b | 15.366 ± 0.003 Å |
| c | 8.915 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2996.5 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257326 (current) | 2020-10-06 | cif/ Updating files of 1557869, 1557870, 1557871, 1557872, 1557873, 1557874, 1557875, 1557876 Original log message: Adding full bibliography for 1557869--1557876.cif. |
1557869.cif |
| 252728 | 2020-06-05 | cif/ Updating files of 1557869, 1557870, 1557871, 1557872, 1557873, 1557874, 1557875, 1557876 Original log message: Adding full bibliography for 1557869--1557876.cif. |
1557869.cif |
| 251063 | 2020-04-23 | cif/ Adding structures of 1557869, 1557870, 1557871, 1557872, 1557873, 1557874, 1557875, 1557876 via cif-deposit CGI script. |
1557869.cif |
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Users of the data should acknowledge the original authors of the
structural data.