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Information card for entry 4324582
Preview
| Coordinates | 4324582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C73 H86 Cu2 N10 O |
|---|---|
| Calculated formula | C73 H86 Cu2 N10 O |
| SMILES | [Cu]1(N(c2c(c(ccc2)C)C)C=C(C=[N]1c1c(c(ccc1)C)C)c1c2Oc3c(C4=CN([Cu]([N](=C4)c4c(c(ccc4)C)C)[N]#CC)c4c(c(ccc4)C)C)cc(cc3C(c2cc(c1)C(C)(C)C)(C)C)C(C)(C)C)[N]#CC.N#CC.N#CC.N#CC.N#CC |
| Title of publication | Dinuclear Copper Complexes Based on Parallel β-Diiminato Binding Sites and their Reactions with O2: Evidence for a Cu-O-Cu Entity |
| Authors of publication | Peter Haack; Christian Limberg; Kallol Ray; Beatrice Braun; Uwe Kuhlmann; Peter Hildebrandt; Christian Herwig |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 2133 - 2142 |
| a | 16.0571 ± 0.0008 Å |
| b | 16.0722 ± 0.0009 Å |
| c | 16.1381 ± 0.0009 Å |
| α | 98.674 ± 0.004° |
| β | 105.632 ± 0.004° |
| γ | 119.08 ± 0.004° |
| Cell volume | 3302.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1369 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.1596 |
| Weighted residual factors for all reflections included in the refinement | 0.1829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| 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. |
4324582.cif |
| 179348 | 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 4/32/45. |
4324582.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324582.cif |
| 42735 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4324582 via cif-deposit CGI script. |
4324582.cif |
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