Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227084
Preview
| Coordinates | 2227084.cif |
|---|---|
| Structure factors | 2227084.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[diethyl(hydroxy)ammonium] benzene-1,4-dicarboxylate |
|---|---|
| Formula | C16 H28 N2 O6 |
| Calculated formula | C16 H28 N2 O6 |
| SMILES | C(=O)(c1ccc(C(=O)[O-])cc1)[O-].CC[NH+](CC)O.CC[NH+](CC)O |
| Title of publication | Bis[diethyl(hydroxy)ammonium] benzene-1,4-dicarboxylate |
| Authors of publication | Xie, De-Ming; Chen, Chun-Xiao; Chen, Hai-Xiang; Wang, Hai-Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2074 |
| a | 6.507 ± 0.002 Å |
| b | 11.478 ± 0.004 Å |
| c | 12.649 ± 0.005 Å |
| α | 90° |
| β | 97.38 ± 0.007° |
| γ | 90° |
| Cell volume | 936.9 ± 0.6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0952 |
| Residual factor for significantly intense reflections | 0.0868 |
| Weighted residual factors for significantly intense reflections | 0.214 |
| Weighted residual factors for all reflections included in the refinement | 0.2197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196234 (current) | 2017-05-05 | cif/2 Fixing Z values and formulae |
2227084.cif 2227084.hkl |
| 181191 | 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 2/22/70. |
2227084.cif 2227084.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. |
2227084.cif 2227084.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227084.cif 2227084.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. | 2227084.cif 2227084.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227084.cif 2227084.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227084.cif 2227084.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227084.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.