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Information card for entry 7206207
Preview
| Coordinates | 7206207.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | trichloroacetonitrile |
|---|---|
| Chemical name | trichloroacetonitrile |
| Formula | C2 Cl3 N |
| Calculated formula | C2 Cl3 N |
| SMILES | ClC(Cl)(Cl)C#N |
| Title of publication | Structure‒property relations in chloroacetonitriles |
| Authors of publication | Olejniczak, Anna; Katrusiak, Andrzej |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 16 |
| Pages of publication | 5212 |
| a | 15.251 ± 0.002 Å |
| b | 15.251 ± 0.002 Å |
| c | 8.1219 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1889.1 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 900000 kPa |
| Ambient diffracton pressure | 900000 kPa |
| Number of distinct elements | 3 |
| Space group number | 110 |
| Hermann-Mauguin space group symbol | I 41 c d |
| Hall space group symbol | I 4bw -2c |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1613 |
| Weighted residual factors for all reflections included in the refinement | 0.1724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7206207.cif |
| 180393 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/62. |
7206207.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206207.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206207.cif |
| 23574 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206205, 7206206, 7206207 via cif-deposit CGI script. |
7206207.cif |
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Users of the data should acknowledge the original authors of the
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