Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4504831
Preview
| Coordinates | 4504831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | phosphoric acid ditetradecyl ester |
|---|---|
| Formula | C28 H59 O4 P |
| Calculated formula | C28 H59 O4 P |
| SMILES | P(=O)(OCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCC)O |
| Title of publication | V-shaped crystalline structures of di-n-alkyl esters of phosphoric acid. |
| Authors of publication | Thünemann, Andreas F; Kurth, Dirk G.; Beinhoff, Matthias; Bienert, Ralf; Schulz, Burkhard |
| Journal of publication | Langmuir : the ACS journal of surfaces and colloids |
| Year of publication | 2006 |
| Journal volume | 22 |
| Journal issue | 13 |
| Pages of publication | 5856 - 5861 |
| a | 4.702 ± 0.004 Å |
| b | 5.642 ± 0.005 Å |
| c | 29.92 ± 0.03 Å |
| α | 84.779 ± 0.018° |
| β | 85.697 ± 0.018° |
| γ | 77.885 ± 0.016° |
| Cell volume | 771.6 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1619 |
| Residual factor for significantly intense reflections | 0.1433 |
| Weighted residual factors for significantly intense reflections | 0.3556 |
| Weighted residual factors for all reflections included in the refinement | 0.3737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4504831.cif |
| 179583 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48. |
4504831.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504831.cif |
| 47720 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504831 via cif-deposit CGI script. |
4504831.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.