Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229957
Preview
| Coordinates | 2229957.cif |
|---|---|
| Structure factors | 2229957.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethylenediammonium bis(hydrogen squarate) monohydrate |
|---|---|
| Formula | C10 H14 N2 O9 |
| Calculated formula | C10 H14 N2 O9 |
| SMILES | C1(=O)C(=O)C([O-])=C1O.C1(=O)C(=O)C(=C1[O-])O.C([NH3+])C[NH3+].O |
| Title of publication | A second monoclinic polymorph of ethylenediammonium bis(hydrogen squarate) monohydrate |
| Authors of publication | Zenkhri, Louiza; Bataille, Thierry; Audebrand, Nathalie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1118 |
| a | 14.1907 ± 0.0003 Å |
| b | 9.0224 ± 0.0002 Å |
| c | 10.9412 ± 0.0002 Å |
| α | 90° |
| β | 111.789 ± 0.001° |
| γ | 90° |
| Cell volume | 1300.77 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181220 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229957.cif 2229957.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229957.cif 2229957.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2229957.cif 2229957.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229957.cif 2229957.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. | 2229957.cif 2229957.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229957.cif 2229957.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229957.cif 2229957.hkl |
| 20013 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229957 via cif-deposit CGI script. |
2229957.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.