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Information card for entry 1504380
Preview
| Coordinates | 1504380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | chloroiodomethane |
|---|---|
| Chemical name | chloroiodomethane, polymorph III |
| Formula | C H2 Cl I |
| Calculated formula | C H2 Cl I |
| SMILES | ICCl |
| Title of publication | Competing patterns of weak directional forces in pressure-frozen CH2ClI and CH2I2. |
| Authors of publication | Podsiadło, Marcin; Katrusiak, Andrzej |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2008 |
| Journal volume | 112 |
| Journal issue | 17 |
| Pages of publication | 5355 - 5362 |
| a | 6.2105 ± 0.0012 Å |
| b | 6.3402 ± 0.0013 Å |
| c | 8.5189 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 335.44 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 2330000 kPa |
| 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 | 0.0385 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504380.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. |
1504380.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504380.cif |
| 42002 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504378, 1504379, 1504380, 1504381, 1504382 via cif-deposit CGI script. |
1504380.cif |
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Users of the data should acknowledge the original authors of the
structural data.