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Information card for entry 2238555
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| Coordinates | 2238555.cif |
|---|---|
| Structure factors | 2238555.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-hydroxyethyl)ammonium picrate |
|---|---|
| Formula | C10 H14 N4 O9 |
| Calculated formula | C10 H14 N4 O9 |
| SMILES | [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.OCC[NH2+]CCO |
| Title of publication | Bis(2-hydroxyethyl)ammonium picrate |
| Authors of publication | Nagapandiselvi, Perumal; Gopalakrishnan, Rengasamy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1455 |
| a | 24.9396 ± 0.0006 Å |
| b | 6.9158 ± 0.0002 Å |
| c | 16.2974 ± 0.0005 Å |
| α | 90° |
| β | 94.608 ± 0.001° |
| γ | 90° |
| Cell volume | 2801.85 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (current) | 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 2/23/85. |
2238555.cif 2238555.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. |
2238555.cif 2238555.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238555.cif 2238555.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238555.cif 2238555.hkl |
| 88697 | 2013-10-02 | cif/ Adding structures of 2238555 via cif-deposit CGI script. |
2238555.cif |
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Users of the data should acknowledge the original authors of the
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