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Information card for entry 2105989
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| Coordinates | 2105989.cif |
|---|---|
| Structure factors | 2105989.hkl |
| Original IUCr paper | HTML |
| Common name | ammonium carbonate monohydrate |
|---|---|
| Chemical name | ammonium carbonate monohydrate |
| Formula | C H10 N2 O4 |
| Calculated formula | C H10 N2 O4 |
| SMILES | C(=O)([O-])[O-].[NH4+].[NH4+].O |
| Title of publication | Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate |
| Authors of publication | Fortes, A. Dominic; Wood, Ian G.; Alfè, Dario; Hernández, Eduardo R.; Gutmann, Matthias J.; Sparkes, Hazel A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 948 - 962 |
| a | 12.047 ± 0.003 Å |
| b | 4.4525 ± 0.0011 Å |
| c | 11.023 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 591.3 ± 0.3 Å3 |
| Cell temperature | 10 ± 2 K |
| Ambient diffraction temperature | 10 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0914 |
| Residual factor for significantly intense reflections | 0.0914 |
| Weighted residual factors for significantly intense reflections | 0.2589 |
| Weighted residual factors for all reflections included in the refinement | 0.2589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105989.cif 2105989.hkl |
| 180917 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/59. |
2105989.cif 2105989.hkl |
| 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. |
2105989.cif 2105989.hkl |
| 129276 | 2015-01-01 | cif/ hkl/ Adding structures of 2105989, 2105990 via cif-deposit CGI script. |
2105989.cif 2105989.hkl |
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Users of the data should acknowledge the original authors of the
structural data.