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Information card for entry 4102996
Preview
| Coordinates | 4102996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 6a |
|---|---|
| Formula | C78 H84 Au3 Cu2 N O6 P2 |
| Calculated formula | C78 H84 Au3 Cu2 N O6 P2 |
| SMILES | [Au]1[C]2[Cu]345([C]#2C2(O)CCCC2)[C]([Au][C]2[Cu]67([C]1#[C]6C1(O)CCCC1)([C]#2C1(O)CCCC1)[C]([Au][C]4#[C]5C1(O)CCCC1)#[C]7C1(O)CCCC1)#[C]3C1(O)CCCC1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Luminescent Au(I)/Cu(I) Alkynyl Clusters with an Ethynyl Steroid and Related Aliphatic Ligands: An Octanuclear Au4Cu4 Cluster and Luminescence Polymorphism in Au3Cu2 Clusters |
| Authors of publication | Gerald F. Manbeck; William W. Brennessel; Robert A. Stockland; Richard Eisenberg |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 12307 - 12318 |
| a | 17.1668 ± 0.0012 Å |
| b | 16.0171 ± 0.0011 Å |
| c | 26.2354 ± 0.0018 Å |
| α | 90° |
| β | 103.724 ± 0.001° |
| γ | 90° |
| Cell volume | 7007.8 ± 0.8 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178775 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/29. |
4102996.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102996.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102996.cif |
| 25932 | 2011-09-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4102996 via cif-deposit CGI script. |
4102996.cif |
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