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Information card for entry 4505368
Preview
| Coordinates | 4505368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tris (5-acetyl-3-thienyl) methane (TATM) /1,3-dichloropropane inclusion compound ? |
|---|---|
| Formula | C41 H38 Cl2 O6 S6 |
| Calculated formula | C41 H38 Cl2 O6 S6 |
| Title of publication | Polymorphism and Structure in a Pentamorphic Guest−Host Material: The Tris(5-acetyl-3-thienyl) Methane (TATM) Inclusion Compound with 1,3-Dichloropropane |
| Authors of publication | Sidhu, Paul S.; Enright, Gary D.; Udachin, Konstantin A.; Ripmeester, John A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1249 |
| a | 12.731 ± 0.006 Å |
| b | 12.762 ± 0.006 Å |
| c | 25.937 ± 0.012 Å |
| α | 90° |
| β | 93.877 ± 0.008° |
| γ | 90° |
| Cell volume | 4204 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0966 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505368.cif |
| 179588 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505368.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505368.cif |
| 51404 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505366, 4505367, 4505368, 4505369, 4505370 via cif-deposit CGI script. |
4505368.cif |
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