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Information card for entry 4504830
Preview
| Coordinates | 4504830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | phosphoric acid didodecyl ester |
|---|---|
| Formula | C24 H51 O4 P |
| Calculated formula | C24 H51 O4 P |
| SMILES | P(=O)(OCCCCCCCCCCCC)(OCCCCCCCCCCCC)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 | 4.693 ± 0.002 Å |
| b | 5.663 ± 0.003 Å |
| c | 51.99 ± 0.02 Å |
| α | 89.212 ± 0.013° |
| β | 88.506 ± 0.013° |
| γ | 78.08 ± 0.009° |
| Cell volume | 1351.4 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2153 |
| Residual factor for significantly intense reflections | 0.1262 |
| Weighted residual factors for significantly intense reflections | 0.2909 |
| Weighted residual factors for all reflections included in the refinement | 0.3201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
4504830.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. |
4504830.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504830.cif |
| 47719 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504830 via cif-deposit CGI script. |
4504830.cif |
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Users of the data should acknowledge the original authors of the
structural data.