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Information card for entry 2310144
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| Coordinates | 2310144.cif |
|---|---|
| Structure factors | 2310144.hkl |
| Original IUCr paper | HTML |
| Common name | L-phenylalaninium hydrogen maleate |
|---|---|
| Formula | C13 H15 N O6 |
| Calculated formula | C13 H15 N O6 |
| SMILES | O=C([O-])/C=C\C(=O)O.OC(=O)[C@@H]([NH3+])Cc1ccccc1 |
| Title of publication | Hirshfeld atom refinement for modelling strong hydrogen bonds |
| Authors of publication | Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A.; Edwards, Alison J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 483 - 498 |
| a | 10.905 ± 0.002 Å |
| b | 5.2338 ± 0.001 Å |
| c | 11.439 ± 0.002 Å |
| α | 90° |
| β | 101.36 ± 0.03° |
| γ | 90° |
| Cell volume | 640.1 ± 0.2 Å3 |
| Cell temperature | 25 K |
| Ambient diffraction temperature | 12 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for all reflections included in the refinement | 0.029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9996 |
| Diffraction radiation wavelength | 0.85 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181921 (current) | 2016-04-06 | hkl/2/31/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/31/01 |
2310144.cif 2310144.hkl |
| 181327 | 2016-04-03 | hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/31. |
2310144.cif 2310144.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2310144.cif 2310144.hkl |
| 122620 | 2014-08-31 | cif/ hkl/ Adding structures of 2310143, 2310144 via cif-deposit CGI script. |
2310144.cif 2310144.hkl |
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Users of the data should acknowledge the original authors of the
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