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Information card for entry 1516499
Preview
| Coordinates | 1516499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H36 P2 S2 |
|---|---|
| Calculated formula | C38 H36 P2 S2 |
| SMILES | [P@]1(=S)(c2cc(ccc2c2c1cc1c3c([P@@](=S)(c1c2)c1ccccc1)cc(cc3)CCCC)CCCC)c1ccccc1.[P@@]1(=S)(c2cc(ccc2c2c1cc1c3c([P@](=S)(c1c2)c1ccccc1)cc(cc3)CCCC)CCCC)c1ccccc1 |
| Title of publication | Synthesis of π-Extended Dibenzophospholes by Intramolecular Radical Cyclization and Their Properties. |
| Authors of publication | Furukawa, Shunsuke; Haga, Shunsuke; Kobayashi, Junji; Kawashima, Takayuki |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 12 |
| Pages of publication | 3228 - 3231 |
| a | 10.201 ± 0.005 Å |
| b | 19.08 ± 0.009 Å |
| c | 16.886 ± 0.008 Å |
| α | 90° |
| β | 98.7827 ± 0.0017° |
| γ | 90° |
| Cell volume | 3248 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0665 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516499.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. |
1516499.cif |
| 119293 | 2014-07-05 | cif/ Updating files of 1516499, 1516500 Original log message: Adding full bibliography for 1516499--1516500.cif. |
1516499.cif |
| 115548 | 2014-06-04 | cif/ Adding structures of 1516499 via cif-deposit CGI script. |
1516499.cif |
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