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Information card for entry 7031734
Preview
| Coordinates | 7031734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H96 Ni P4 |
|---|---|
| Calculated formula | C52 H96 Ni P4 |
| SMILES | C1[P](C2CCCCC2)(C2CCCCC2)[Ni]2([P](C1)(C1CCCCC1)C1CCCCC1)[P](CC[P]2(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1 |
| Title of publication | Nickelalactones with an allyl subunit - the effect of penta-coordination on structures and stability. |
| Authors of publication | Freund, Robert R. A.; Görls, Helmar; Langer, Jens |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 37 |
| Pages of publication | 13988 - 14000 |
| a | 13.2538 ± 0.0003 Å |
| b | 9.9914 ± 0.0002 Å |
| c | 21.0848 ± 0.0003 Å |
| α | 90° |
| β | 103.144 ± 0.001° |
| γ | 90° |
| Cell volume | 2718.98 ± 0.09 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.074 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1723 |
| Weighted residual factors for all reflections included in the refinement | 0.1793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7031734.cif |
| 180023 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/17. |
7031734.cif |
| 123476 | 2014-09-08 | cif/ Updating files of 7031730, 7031731, 7031732, 7031733, 7031734, 7031735, 7031736, 7031737 Original log message: Adding full bibliography for 7031730--7031737.cif. |
7031734.cif |
| 120765 | 2014-07-25 | cif/ Adding structures of 7031730, 7031731, 7031732, 7031733, 7031734, 7031735, 7031736, 7031737 via cif-deposit CGI script. |
7031734.cif |
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Users of the data should acknowledge the original authors of the
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