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Information card for entry 4110835
Preview
| Coordinates | 4110835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ir4(CO)6{mu3-kappa3-PPh2(o-C6H4)P(o-C6H4)PPh(eta1-o-C6H4)} (mu3-eta2:eta2:eta2-C60) |
|---|---|
| Formula | C106 H27 Ir4 O6 P3 S8 |
| Calculated formula | C106 H27 Ir4 O6 P3 S8 |
| SMILES | [Ir]12345([Ir]6789([Ir]%101([Ir]16([P](c6ccccc6)(c6ccccc6)c6ccccc6[P]21c1ccccc1[P]3(c1c7cccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])[C]12[C]39=[C]68[C]75=[C]54[C]%10=1c1c4c5c5c8c7c7c6c6c9c3c3c2c2c1c1c%10c4c4c5c5c8c8c7c7c6c6c9c9c3c3c2c1c1c2c%10c4c4c5c5c8c7c7c6c6c9c3c1c1c2c4c5c7c61)C#[O])C#[O].C(=S)=S.C(=S)=S.C(=S)=S.C(=S)=S |
| Title of publication | Synthetic, Electrochemical, and Theoretical Studies of Tetrairidium Clusters Bearing Mono- and Bis[60]fullerene Ligands |
| Authors of publication | Bo Keun Park; Gaehang Lee; Kyoung Hoon Kim; Hongkyu Kang; Chang Yeon Lee; Md. Arzu Miah; Jaehoon Jung; Young-Kyu Han; Joon T. Park |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 11160 - 11172 |
| a | 17.472 ± 0.005 Å |
| b | 20.071 ± 0.006 Å |
| c | 22.639 ± 0.006 Å |
| α | 90° |
| β | 100.739 ± 0.005° |
| γ | 90° |
| Cell volume | 7800 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0715 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178879 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/08. |
4110835.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110835.cif |
| 59687 | 2012-06-13 | cif/ Adding structures of 4110835 via cif-deposit CGI script. |
4110835.cif |
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Users of the data should acknowledge the original authors of the
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