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Information card for entry 4511540
Preview
| Coordinates | 4511540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H12 F6 I4 |
|---|---|
| Calculated formula | C24 H12 F6 I4 |
| SMILES | c1(c(c(c(c(c1I)F)C#CC12CCC(CC1)(CC2)C#Cc1c(c(c(c(c1F)I)F)I)F)F)I)F |
| Title of publication | Reversible Control of Crystalline Rotors by Squeezing Their Hydrogen Bond Cloud Across a Halogen Bond-Mediated Phase Transition |
| Authors of publication | Lemouchi, Cyprien; Yamamoto, Hiroshi M.; Kato, Reizo; Simonov, Sergey; Zorina, Leokadiya; Rodríguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Iliopoulos, Konstantinos; Gindre, Denis; Chrysos, Michael; Batail, Patrick |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3375 |
| a | 9.0986 ± 0.0005 Å |
| b | 11.2261 ± 0.0007 Å |
| c | 13.7829 ± 0.0006 Å |
| α | 112.913 ± 0.005° |
| β | 96.345 ± 0.005° |
| γ | 93.942 ± 0.005° |
| Cell volume | 1279.14 ± 0.13 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0491 |
| Weighted residual factors for all reflections included in the refinement | 0.0514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511540.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4511540.cif |
| 118964 | 2014-07-04 | cif/ Adding structures of 4511540 via cif-deposit CGI script. |
4511540.cif |
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Users of the data should acknowledge the original authors of the
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