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Information card for entry 2229955
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| Coordinates | 2229955.cif |
|---|---|
| Structure factors | 2229955.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium formate |
|---|---|
| Formula | C5 H13 N O5 |
| Calculated formula | C5 H13 N O5 |
| SMILES | OCC([NH3+])(CO)CO.O=C[O-] |
| Title of publication | 1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium formate |
| Authors of publication | Ren, Guo-Bin; Qi, Ming-Hui; Chen, Jin-Yao; Meng, Kun-Yan; Zhong, Jia-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1264 |
| a | 6.498 ± 0.0001 Å |
| b | 11.874 ± 0.0001 Å |
| c | 20.5897 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1588.64 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229955.cif 2229955.hkl |
| 181220 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229955.cif 2229955.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229955.cif 2229955.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229955.cif 2229955.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. | 2229955.cif 2229955.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229955.cif 2229955.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229955.cif 2229955.hkl |
| 20011 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229955 via cif-deposit CGI script. |
2229955.cif |
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Users of the data should acknowledge the original authors of the
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