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Information card for entry 2240231
Preview
| Coordinates | 2240231.cif |
|---|---|
| Structure factors | 2240231.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Iodidotris(tetrahydrofuran-κ<i>O</i>)lithium |
|---|---|
| Formula | C12 H24 I Li O3 |
| Calculated formula | C12 H24 I Li O3 |
| SMILES | [Li](I)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | About the polymorphism of [Li(C~4~H~8~O)~3~]I: crystal structures of trigonal and tetragonal polymorphs |
| Authors of publication | Gärtner, Stefanie; Gärtner, Tobias; Gschwind, Ruth-Maria; Korber, Nikolaus |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 555 - 558 |
| a | 10.253 ± 0.0014 Å |
| b | 10.253 ± 0.0014 Å |
| c | 8.425 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 767 ± 0.2 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.0672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240231.cif 2240231.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240231.cif 2240231.hkl |
| 181322 | 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 2/24/02. |
2240231.cif 2240231.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. |
2240231.cif 2240231.hkl |
| 127776 | 2014-11-22 | cif/ hkl/ Adding structures of 2240231, 2240232 via cif-deposit CGI script. |
2240231.cif 2240231.hkl |
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Users of the data should acknowledge the original authors of the
structural data.