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Information card for entry 2236973
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| Coordinates | 2236973.cif |
|---|---|
| Structure factors | 2236973.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>S</i>)-(-)-1-Phenylethanaminium hexanoate |
|---|---|
| Formula | C14 H23 N O2 |
| Calculated formula | C14 H23 N O2 |
| SMILES | [NH3+][C@H](c1ccccc1)C.O=C([O-])CCCCC |
| Title of publication | (<i>S</i>)-({-})-1-Phenylethanaminium hexanoate |
| Authors of publication | Wood, Mary H.; Clarke, Stuart M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3335 |
| a | 19.5845 ± 0.0005 Å |
| b | 19.5845 ± 0.0005 Å |
| c | 6.6307 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2202.5 ± 0.1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| 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. |
2236973.cif 2236973.hkl |
| 181291 | 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 2/23/69. |
2236973.cif 2236973.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. |
2236973.cif 2236973.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236973.cif 2236973.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. | 2236973.cif 2236973.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. |
2236973.cif 2236973.hkl |
| 71239 | 2013-01-18 | cif/ Adding structures of 2236973 via cif-deposit CGI script. |
2236973.cif |
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Users of the data should acknowledge the original authors of the
structural data.