Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8103179
Preview
| Coordinates | 8103179.cif |
|---|---|
| External links | PubChem |
| Chemical name | Tris(2,2'-bipyrimidine-κ^2^N,N')manganese(II) bis(triiodide) - nitromethane (1:1) |
|---|---|
| Formula | C25 H21 I6 Mn N13 O2 |
| Calculated formula | C25 H21 I6 Mn N13 O2 |
| SMILES | [Mn]123([n]4cccnc4c4nccc[n]14)([n]1cccnc1c1nccc[n]21)[n]1cccnc1c1nccc[n]31.I[I-]I.I[I-]I.O=N(=O)C |
| Title of publication | Crystal structure of tris(2,2'-bipyrimidine-?2N,N')manganese(II) bis(triiodide) — nitromethane (1:1), [Mn(C8H6N4)3][I3]2 · CH3NO2 |
| Authors of publication | Kwang Ha |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 3 |
| Pages of publication | 365 |
| a | 11.2462 ± 0.0011 Å |
| b | 14.0159 ± 0.0014 Å |
| c | 14.0417 ± 0.0014 Å |
| α | 60.163 ± 0.002° |
| β | 84.072 ± 0.002° |
| γ | 85.667 ± 0.002° |
| Cell volume | 1908.9 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1168 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
8103179.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. |
8103179.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103179.cif |
| 29187 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103179 via cif-deposit CGI script. |
8103179.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.