Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232080
Preview
| Coordinates | 2232080.cif |
|---|---|
| Structure factors | 2232080.hkl |
| Original IUCr paper | HTML |
| Common name | Bis(guanidinium) chloranilate |
|---|---|
| Chemical name | Bis(guanidinium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olate) |
| Formula | C8 H12 Cl2 N6 O4 |
| Calculated formula | C8 H12 Cl2 N6 O4 |
| SMILES | [O-]C1=C(Cl)C(=O)C(=C(C1=O)Cl)[O-].NC(=[NH2+])N.NC(=[NH2+])N |
| Title of publication | Bis(guanidinium) chloranilate |
| Authors of publication | Udachin, Konstantin A.; Zaman, Md. Badruz; Ripmeester, John A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2625 |
| a | 19.5224 ± 0.0014 Å |
| b | 3.7316 ± 0.0003 Å |
| c | 18.4103 ± 0.0014 Å |
| α | 90° |
| β | 116.087 ± 0.001° |
| γ | 90° |
| Cell volume | 1204.56 ± 0.16 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0293 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (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 2/23/20. |
2232080.cif 2232080.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. |
2232080.cif 2232080.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232080.cif 2232080.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. | 2232080.cif 2232080.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232080.cif 2232080.hkl |
| 29374 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232080 via cif-deposit CGI script. |
2232080.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.