Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234574
Preview
| Coordinates | 2234574.cif |
|---|---|
| Structure factors | 2234574.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridocobaltate(II) |
|---|---|
| Formula | C8 H15 Cl4 Co N3 |
| Calculated formula | C8 H15 Cl4 Co N3 |
| SMILES | [Co](Cl)(Cl)([Cl-])[Cl-].[NH+]12CC[N+](CC#N)(CC2)CC1 |
| Title of publication | 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridocobaltate(II) |
| Authors of publication | Zhang, Yi; Zhu, Bo-Han |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m665 |
| a | 8.3085 ± 0.0017 Å |
| b | 13.604 ± 0.003 Å |
| c | 12.185 ± 0.002 Å |
| α | 90° |
| β | 93.78 ± 0.03° |
| γ | 90° |
| Cell volume | 1374.3 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1312 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (current) | 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 2/23/45. |
2234574.cif 2234574.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. |
2234574.cif 2234574.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234574.cif 2234574.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. | 2234574.cif 2234574.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234574.cif 2234574.hkl |
| 60045 | 2012-06-14 | cif/ Adding structures of 2234574 via cif-deposit CGI script. |
2234574.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.