Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230813
Preview
| Coordinates | 2230813.cif |
|---|---|
| Structure factors | 2230813.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | guanidinium 4,5-dichlorophthalate monohydrate |
|---|---|
| Chemical name | Bis(guanidinium) 4,5-dichlorophthalate monohydrate |
| Formula | C10 H16 Cl2 N6 O5 |
| Calculated formula | C10 H16 Cl2 N6 O5 |
| SMILES | Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)[O-].[NH2+]=C(N)N.NC(=[NH2+])N.O |
| Title of publication | Bis(guanidinium) 4,5-dichlorophthalate monohydrate |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1645 |
| a | 15.9797 ± 0.0005 Å |
| b | 6.9432 ± 0.0002 Å |
| c | 15.2266 ± 0.0005 Å |
| α | 90° |
| β | 94.65 ± 0.003° |
| γ | 90° |
| Cell volume | 1683.83 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0525 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230813.cif 2230813.hkl |
| 181230 | 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 2/23/08. |
2230813.cif 2230813.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. |
2230813.cif 2230813.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230813.cif 2230813.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. | 2230813.cif 2230813.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230813.cif 2230813.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230813.cif 2230813.hkl |
| 23131 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230813 via cif-deposit CGI script. |
2230813.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.