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Information card for entry 4325078
Preview
| Coordinates | 4325078.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H56 Br2 N8 Ni2 O4 P2 |
|---|---|
| Calculated formula | C58 H56 Br2 N8 Ni2 O4 P2 |
| SMILES | c1(cc(cc(c1P1=[O][Ni]23(OP(c4c(cc(cc4C)C)C)=[O][Ni]45(O1)([n]1c(cccc1)c1cccc[n]41)[n]1c(cccc1)c1cccc[n]51)([n]1c(cccc1)c1cccc[n]21)[n]1c(cccc1)c1cccc[n]31)C)C)C.[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 | 11.908 ± 0.001 Å |
| b | 15.051 ± 0.001 Å |
| c | 16.906 ± 0.001 Å |
| α | 90° |
| β | 109.31 ± 0.01° |
| γ | 90° |
| Cell volume | 2859.6 ± 0.4 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0635 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
4325078.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. |
4325078.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325078.cif |
| 43530 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4325078 via cif-deposit CGI script. |
4325078.cif |
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