Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7117659
Preview
| Coordinates | 7117659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C162 H162 Au13 F18 N4 O2 P13 |
|---|---|
| Calculated formula | C162 H162 Au13 F18 N4 O2 P13 |
| SMILES | [P]1([Au]23456[Au]789%10%11[Au]%12%13%143([Au]3%15%162([P](c2ccccc2)(CC1)c1ccccc1)[Au]12%17%18%19[P](c%20ccccc%20)(c%20ccccc%20)CC[P]([Au]%20%21532[Au]2347(C#Cc4ccccc4)[Au]457%17%20[P](c%17ccccc%17)(c%17ccccc%17)CC[P]([Au]%17%20%2214[Au]14%239%12[P](c9ccccc9)(c9ccccc9)CC[P]([Au]%1025%171[Au]6%11%14%16%19%2137%22%23[Au]%13%15%18%204C#Cc1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)CC[P]8(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.C(OCC)C.CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N.CCOCC.CC#N.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Cluster-pi electronic interaction in a superatomic Au13 cluster bearing sigma-bonded acetylide ligands |
| Authors of publication | Mizuho Sugiuchi; Yukatsu Shichibu; Takayuki Nakanishi; Yasuchika Hasegawa; Katsuaki Konishi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 13519 |
| a | 25.72 ± 0.002 Å |
| b | 21.2708 ± 0.0018 Å |
| c | 31.007 ± 0.003 Å |
| α | 90° |
| β | 96.865 ± 0.0009° |
| γ | 90° |
| Cell volume | 16842 ± 3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1457 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1924 |
| Weighted residual factors for all reflections included in the refinement | 0.2604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 153763 (current) | 2015-08-28 | cif/ Adding structures of 7117659 via cif-deposit CGI script. |
7117659.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.