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Information card for entry 4325077
Preview
| Coordinates | 4325077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H44 Br2 N8 Ni2 O4 P2 |
|---|---|
| Calculated formula | C52 H44 Br2 N8 Ni2 O4 P2 |
| SMILES | [n]12c(c3[n]([Ni]452([n]2ccccc2c2[n]4cccc2)[O]=P(c2ccccc2)O[Ni]24([n]6ccccc6c6[n]2cccc6)([n]2ccccc2c2[n]4cccc2)[O]=P(c2ccccc2)O5)cccc3)cccc1.[Br-].[Br-] |
| Title of publication | New Dinuclear Nickel(II) Complexes: Synthesis, Structure, Electrochemical, and Magnetic Properties |
| Authors of publication | Dmitry Yakhvarov; Ekaterina Trofimova; Oleg Sinyashin; Olga Kataeva; Yulia Budnikova; Peter Lönnecke; Evamarie Hey-Hawkins; Andreas Petr; Yulia Krupskaya; Vladislav Kataev; Rüdiger Klingeler; Bernd Büchner |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 4553 - 4558 |
| a | 8.5586 ± 0.0002 Å |
| b | 11.2437 ± 0.0003 Å |
| c | 13.7659 ± 0.0004 Å |
| α | 67.18 ± 0.003° |
| β | 86.841 ± 0.002° |
| γ | 87.092 ± 0.002° |
| Cell volume | 1218.53 ± 0.06 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4325077.cif |
| 179353 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/50. |
4325077.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325077.cif |
| 43529 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4325077 via cif-deposit CGI script. |
4325077.cif |
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Users of the data should acknowledge the original authors of the
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