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Information card for entry 2232867
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| Coordinates | 2232867.cif |
|---|---|
| Structure factors | 2232867.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-(2-Azaniumylethyl)carbamate monohydrate |
|---|---|
| Formula | C3 H10 N2 O3 |
| Calculated formula | C3 H10 N2 O3 |
| SMILES | O.O=C([O-])NCC[NH3+] |
| Title of publication | <i>N</i>-(2-Azaniumylethyl)carbamate monohydrate |
| Authors of publication | Shao, Bo; Wang, Hai-Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3201 |
| a | 8.0301 ± 0.0006 Å |
| b | 8.7842 ± 0.0007 Å |
| c | 8.1748 ± 0.0006 Å |
| α | 90° |
| β | 98.889 ± 0.001° |
| γ | 90° |
| Cell volume | 569.71 ± 0.07 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2232867.cif 2232867.hkl |
| 181250 | 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 2/23/28. |
2232867.cif 2232867.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. |
2232867.cif 2232867.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232867.cif 2232867.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. | 2232867.cif 2232867.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232867.cif 2232867.hkl |
| 31749 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232867 via cif-deposit CGI script. |
2232867.cif |
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Users of the data should acknowledge the original authors of the
structural data.