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Information card for entry 1517370
Preview
| Coordinates | 1517370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | hexylTIDS2Pd3PPh34 |
|---|---|
| Chemical name | hexylTIDS2Pd3PPh34 |
| Formula | C127 H108 Cl6 N2 O4 P4 Pd3 S4 |
| Calculated formula | C127 H108 Cl6 N2 O4 P4 Pd3 S4 |
| SMILES | O=C1c2c3ccccc3c3c4c2c(c2ccccc2c4[S]2[Pd][S]3[Pd]32([S]2[Pd]([S]3c3c4c5c(c6ccccc6c24)C(=O)N(C(=O)c5c2ccccc32)CCCCCC)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1CCCCCC.ClCCl.ClCCl.ClCCl |
| Title of publication | Electronic infrared light absorption of a tri-palladium complex containing two π-expanded tetracene ligands |
| Authors of publication | Suzuki, Tsuyoshi; Nakagawa, Takafumi; Ohkubo, Kei; Fukuzumi, Shunichi; Matsuo, Yutaka |
| Journal of publication | Chem. Sci. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 12 |
| Pages of publication | 4888 |
| a | 17.4188 ± 0.0006 Å |
| b | 17.5604 ± 0.0006 Å |
| c | 22.7255 ± 0.0004 Å |
| α | 87.6505 ± 0.001° |
| β | 71.9113 ± 0.0012° |
| γ | 60.5328 ± 0.0007° |
| Cell volume | 5700.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.2286 |
| Weighted residual factors for all reflections included in the refinement | 0.2344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.578 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1517370.cif |
| 126324 | 2014-11-06 | cif/ Updating files of 1517370, 1517371 Original log message: Adding full bibliography for 1517370--1517371.cif. |
1517370.cif |
| 121961 | 2014-08-16 | cif/ Adding structures of 1517370, 1517371 via cif-deposit CGI script. |
1517370.cif |
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