Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235926
Preview
| Coordinates | 2235926.cif |
|---|---|
| Structure factors | 2235926.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraaquabis[5-(pyridin-4-yl)tetrazolido <i>N</i>^5^-oxide-κ<i>N</i>^2^]manganese(II) |
|---|---|
| Formula | C12 H16 Mn N10 O6 |
| Calculated formula | C12 H16 Mn N10 O6 |
| SMILES | c1(c2ccn(cc2)=O)nn(nn1)[Mn]([OH2])(n1nc(c2ccn(cc2)=O)nn1)([OH2])([OH2])[OH2] |
| Title of publication | Tetraaquabis[5-(pyridin-4-yl)tetrazolido <i>N</i>^5^-oxide-κ<i>N</i>^2^]manganese(II) |
| Authors of publication | Jing, Xiang; Luo, Ya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1130 |
| a | 21.828 ± 0.002 Å |
| b | 7.062 ± 0.0009 Å |
| c | 11.3229 ± 0.0013 Å |
| α | 90° |
| β | 96.515 ± 0.01° |
| γ | 90° |
| Cell volume | 1734.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235926.cif 2235926.hkl |
| 181281 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/59. |
2235926.cif 2235926.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235926.cif 2235926.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235926.cif 2235926.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235926.cif 2235926.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235926.cif 2235926.hkl |
| 66008 | 2012-09-06 | cif/ Adding structures of 2235926 via cif-deposit CGI script. |
2235926.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.