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Information card for entry 2240099
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| Coordinates | 2240099.cif |
|---|---|
| Structure factors | 2240099.hkl |
| Original IUCr paper | HTML |
| Chemical name | Isobutylammonium hydrogen oxalate hemihydrate |
|---|---|
| Formula | C6 H14 N O4.5 |
| Calculated formula | C6 H14 N O4.5 |
| SMILES | O.C(C(C)C)[NH3+].C(=O)(C(=O)O)[O-] |
| Title of publication | Crystal structure of isobutylammonium hydrogen oxalate hemihydrate |
| Authors of publication | Dziuk, Błażej; Zarychta, Bartosz; Ejsmont, Krzysztof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1175 |
| a | 21.2425 ± 0.0009 Å |
| b | 5.6341 ± 0.0001 Å |
| c | 16.5372 ± 0.0006 Å |
| α | 90° |
| β | 119.141 ± 0.005° |
| γ | 90° |
| Cell volume | 1728.69 ± 0.13 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196234 (current) | 2017-05-05 | cif/2 Fixing Z values and formulae |
2240099.cif 2240099.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240099.cif 2240099.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240099.cif 2240099.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240099.cif 2240099.hkl |
| 125879 | 2014-10-26 | cif/ hkl/ Adding structures of 2240099 via cif-deposit CGI script. |
2240099.cif 2240099.hkl |
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Users of the data should acknowledge the original authors of the
structural data.