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Information card for entry 4309728
Preview
| Coordinates | 4309728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (acetonitrile-κN)(N,N,N',N'-tetrabenzyl-(1R,2R)-trans-cyclohexanediamine- κ^2^N,N')copper(I) trifluoromethanesulfonate dichloromethane solvate |
|---|---|
| Formula | C38 H43 Cl2 Cu F3 N3 O3 S |
| Calculated formula | C38 H43 Cl2 Cu F3 N3 O3 S |
| SMILES | [Cu]1([N]([C@H]2[C@H]([N]1(Cc1ccccc1)Cc1ccccc1)CCCC2)(Cc1ccccc1)Cc1ccccc1)[N]#CC.ClCCl.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Bis(μ-oxo)dicopper(III) Complexes of a Homologous Series of Simple Peralkylated 1,2-Diamines: Steric Modulation of Structure, Stability, and Reactivity |
| Authors of publication | Adam P. Cole; Viswanath Mahadevan; Liviu M. Mirica; Xavier Ottenwaelder; T. Daniel P. Stack |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 7345 - 7364 |
| a | 9.3741 ± 0.0002 Å |
| b | 36.4637 ± 0.0007 Å |
| c | 11.3652 ± 0.0003 Å |
| α | 90° |
| β | 93.314 ± 0.001° |
| γ | 90° |
| Cell volume | 3878.29 ± 0.15 Å3 |
| Cell temperature | 159 ± 2 K |
| Ambient diffraction temperature | 159 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71069 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. |
4309728.cif |
| 179135 | 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 4/30/97. |
4309728.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309728.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309728.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309728.cif |
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