Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102872
Preview
| Coordinates | 8102872.cif |
|---|---|
| External links | PubChem |
| Chemical name | Bis{μ~2~-tris[2-(5-nitro-2-oxidobenzylideneamino)ethyl]amine}trimanganese(II) - acetonitrile (1:4) |
|---|---|
| Formula | C62 H60 Mn3 N18 O18 |
| Calculated formula | C62 H60 Mn3 N18 O18 |
| SMILES | [Mn]12345[O]6[Mn]789([O]%10[Mn]%11%12%13%14[O]9c9c(C=[N]%14CCN(CC[N]%11=Cc%14c%10ccc(N(=O)=O)c%14)CC[N]%12=Cc%10c([O]7%13)ccc(N(=O)=O)c%10)cc(N(=O)=O)cc9)[O]1c1c(C=[N]2CCN(CC[N]4=Cc4c6ccc(N(=O)=O)c4)CC[N]5=Cc2c([O]38)ccc(N(=O)=O)c2)cc(N(=O)=O)cc1.N#CC.N#CC.N#CC.N#CC |
| Title of publication | Crystal structure of bis{m2-tris[2-(5-nitro-2-oxidobenzylideneamino)ethyl]amine}trimanganese(II) — acetonitrile (1:4), Mn3(C27H24N7O9)2 · 4CH3CN |
| Authors of publication | Kwang Ha |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 4 |
| Pages of publication | 777 |
| a | 14.0343 ± 0.0005 Å |
| b | 14.7791 ± 0.0006 Å |
| c | 17.7555 ± 0.0007 Å |
| α | 82.959 ± 0.001° |
| β | 80.503 ± 0.001° |
| γ | 69.234 ± 0.001° |
| Cell volume | 3388.1 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1307 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102872.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102872.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102872.cif |
| 13611 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102872 via cif-deposit CGI script. |
8102872.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.