Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236658
Preview
| Coordinates | 2236658.cif |
|---|---|
| Structure factors | 2236658.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Tetrabutylammonium sesquihydrogen(phenylarsonate) |
|---|---|
| Chemical name | Tetrabutylammonium hydrogen phenylarsonate‒phenylarsonic acid (1/1) |
| Formula | C28 H49 As2 N O6 |
| Calculated formula | C28 H49 As2 N O6 |
| SMILES | [As](O)(=O)([O-])c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[As](O)(O)(=O)c1ccccc1 |
| Title of publication | Tetrabutylammonium hydrogen phenylarsonate‒phenylarsonic acid (1/1) |
| Authors of publication | Reck, Lukas; Schmitt, Wolfgang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1212 - m1213 |
| a | 9.035 ± 0.002 Å |
| b | 10.137 ± 0.003 Å |
| c | 18.789 ± 0.005 Å |
| α | 94.005 ± 0.005° |
| β | 97.749 ± 0.004° |
| γ | 114.289 ± 0.004° |
| Cell volume | 1539.2 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2236658.cif 2236658.hkl |
| 181288 | 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 2/23/66. |
2236658.cif 2236658.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. |
2236658.cif 2236658.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236658.cif 2236658.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. | 2236658.cif 2236658.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236658.cif 2236658.hkl |
| 70253 | 2012-12-21 | cif/ Adding structures of 2236658 via cif-deposit CGI script. |
2236658.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.