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Information card for entry 2101287
Preview
| Coordinates | 2101287.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C11 H14 N2 O3 |
|---|---|
| Calculated formula | C11 N2 O3 |
| SMILES | c1(ccc(cc1)N1[C@H](CCC1)CO)N(=O)=O |
| Title of publication | Electron density study by X-ray and neutron diffraction of an NLO compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol. Description of quadratic hyperpolarizability |
| Authors of publication | Fkyerat, A.; Guelzim, A.; Baert, E.; Paulus, W.; Heger, G.; Zyss, J.; Périgaud, A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 2 |
| Pages of publication | 197 - 209 |
| a | 5.152 ± 0.004 Å |
| b | 14.79 ± 0.003 Å |
| c | 7.134 ± 0.002 Å |
| α | 90° |
| β | 106.14 ± 0.04° |
| γ | 90° |
| Cell volume | 522.18 Å3 |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205898 (current) | 2018-01-30 | cif/2/ Updating space group information and adding the explicit space group operation list in multiple entries. |
2101287.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2101287.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2101287.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2101287.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2101287.cif |
| 340 | 2008-04-05 | Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition. |
2101287.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2101287.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.