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Information card for entry 7201804
Preview
| Coordinates | 7201804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | phenylethylammonium fumarate-fumaric acid |
|---|---|
| Formula | C24 H30 N2 O8 |
| Calculated formula | C24 H30 N2 O8 |
| SMILES | [NH3+]CCc1ccccc1.[NH3+]CCc1ccccc1.[O-]C(=O)/C=C/C(=O)[O-].OC(=O)/C=C/C(=O)O |
| Title of publication | Hydrogen bonding networks in ammonium carboxylate salts : the crystal structures of phenylethylammonium fumarate-fumaric acid, phenylethylammonium succinate-succinic acid and anilinium fumarate-fumaric acid |
| Authors of publication | Haynes, Delia A.; Pietersen, Lauren K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 518 |
| a | 9.1871 ± 0.0005 Å |
| b | 10.5741 ± 0.0006 Å |
| c | 12.596 ± 0.0007 Å |
| α | 81.281 ± 0.001° |
| β | 88.918 ± 0.001° |
| γ | 86.256 ± 0.001° |
| Cell volume | 1206.87 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7201804.cif |
| 180349 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/18. |
7201804.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201804.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201804.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201804.cif |
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