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Information card for entry 4068815
Preview
| Coordinates | 4068815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H48 N6 Rh2 |
|---|---|
| Calculated formula | C48 H48 N6 Rh2 |
| SMILES | [Rh]1234(n5[n]([Rh]678(n9[n]1c(c(n9)c1ccccc1)C(=C)c1ccccc1)[CH]1=[CH]6CC[CH]7=[CH]8CC1)c(c(n5)c1ccccc1)C(=C)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1 |
| Title of publication | Synthesis and Characterization of NH-triazole-Bound Rhodium(I) Complexes: Substituted-Group-Controlled Regioselective Coordination |
| Authors of publication | Duan, Haifeng; Sengupta, Sujata; Petersen, Jeffrey L.; Shi, Xiaodong |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 8 |
| Pages of publication | 2352 |
| a | 12.7831 ± 0.0006 Å |
| b | 11.0266 ± 0.0006 Å |
| c | 30.0545 ± 0.0016 Å |
| α | 90° |
| β | 101.371 ± 0.001° |
| γ | 90° |
| Cell volume | 4153.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4068815.cif |
| 178578 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/88. |
4068815.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068815.cif |
| 39988 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068815, 4068816, 4068817, 4068818 via cif-deposit CGI script. |
4068815.cif |
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