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Information card for entry 4307086
Preview
| Coordinates | 4307086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H62 Cu2 N4 S2 |
|---|---|
| Calculated formula | C60 H62 Cu2 N4 S2 |
| SMILES | Cc1c([N]2=Cc3ccccc3N([Cu]32[S]2[S]3[Cu]32[N](c2c(cccc2C)C)=Cc2ccccc2N3c2c(cccc2C)C)c2c(C)cccc2C)c(ccc1)C.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | Ligand Structural Effects on Cu2S2 Bonding and Reactivity in Side-On Disulfido-Bridged Dicopper Complexes |
| Authors of publication | Eric C. Brown; Itsik Bar-Nahum; John T. York; Nermeen W. Aboelella; William B. Tolman |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 486 - 496 |
| a | 16.0272 ± 0.0018 Å |
| b | 15.9956 ± 0.0018 Å |
| c | 20.072 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5145.8 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4307086.cif |
| 179108 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/70. |
4307086.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307086.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307086.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307086.cif |
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Users of the data should acknowledge the original authors of the
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