Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1566937
Preview
| Coordinates | 1566937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [LAlCu]2B12Cl12 |
|---|---|
| Formula | C78 H120 Al2 B12 Cl12 Cu2 N8 P6 |
| Calculated formula | C52 H80 Al1.33333 B8 Cl8 Cu1.33333 N5.33333 P4 |
| SMILES | [B]1234(Cl)[B]567([B]89%10([B]%11%12%13([B]%14%15%16([B]%171([B]13%14([B]258([B]9%11%151Cl)Cl)Cl)([B]1%12%16([B]6%10%13([B]47%171Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.c12ccccc1N1C[P](C(C)C)(C(C)C)[Cu]34[Al]561[N]2(c1ccccc1N5C[P]3(C(C)C)C(C)C)c1ccccc1N6C[P]4(C(C)C)C(C)C.c12ccccc1N1C[P](C(C)C)(C(C)C)[Cu]34[P](CN5c6c(cccc6)[N]62c2ccccc2N(C[P]3(C(C)C)C(C)C)[Al]1456)(C(C)C)C(C)C |
| Title of publication | One-electron bonds in copper-aluminum and copper-gallium complexes. |
| Authors of publication | Graziano, Brendan J.; Scott, Thais R.; Vollmer, Matthew V.; Dorantes, Michael J.; Young, Jr, Victor G; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C. |
| Journal of publication | Chemical science |
| Year of publication | 2022 |
| Journal volume | 13 |
| Journal issue | 22 |
| Pages of publication | 6525 - 6531 |
| a | 14.9086 ± 0.0007 Å |
| b | 14.9086 ± 0.0007 Å |
| c | 26.6016 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5120.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 165 |
| Hermann-Mauguin space group symbol | P -3 c 1 |
| Hall space group symbol | -P 3 2"c |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276601 (current) | 2022-07-06 | cif/ Updating files of 1566932, 1566933, 1566934, 1566935, 1566936, 1566937 Original log message: Adding full bibliography for 1566932--1566937.cif. |
1566937.cif |
| 275150 | 2022-05-07 | cif/ Adding structures of 1566932, 1566933, 1566934, 1566935, 1566936, 1566937 via cif-deposit CGI script. |
1566937.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.