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Information card for entry 1504383
Preview
| Coordinates | 1504383.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | acetonitrile |
|---|---|
| Chemical name | acetonitrile |
| Formula | C2 H3 N |
| Calculated formula | C2 H3 N |
| SMILES | N#CC |
| Title of publication | Supramolecular reaction between pressure-frozen acetonitrile phases alpha and beta. |
| Authors of publication | Olejniczak, Anna; Katrusiak, Andrzej |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2008 |
| Journal volume | 112 |
| Journal issue | 24 |
| Pages of publication | 7183 - 7190 |
| a | 3.9838 ± 0.0008 Å |
| b | 8.1352 ± 0.0016 Å |
| c | 7.8165 ± 0.0016 Å |
| α | 90° |
| β | 99.33 ± 0.03° |
| γ | 90° |
| Cell volume | 249.97 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 570000 kPa |
| Number of distinct elements | 3 |
| 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.0706 |
| Weighted residual factors for significantly intense reflections | 0.1656 |
| Weighted residual factors for all reflections included in the refinement | 0.1724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.331 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504383.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504383.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504383.cif |
| 42003 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504383, 1504384, 1504385, 1504386 via cif-deposit CGI script. |
1504383.cif |
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Users of the data should acknowledge the original authors of the
structural data.