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Information card for entry 4501001
Preview
| Coordinates | 4501001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H6 F4 I2 N2 O |
|---|---|
| Calculated formula | C17 H6 F4 I2 N2 O |
| SMILES | c12c(cccn2)C(=O)c2c1nccc2.c1(c(c(c(c(c1F)F)I)F)F)I |
| Title of publication | Symmetrical Bifurcated Halogen Bond: Design and Synthesis |
| Authors of publication | Ji, Baoming; Wang, Weizhou; Deng, Dongsheng; Zhang, Yu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 3622 |
| a | 4.9382 ± 0.0007 Å |
| b | 12.6849 ± 0.0018 Å |
| c | 14.696 ± 0.002 Å |
| α | 108.041 ± 0.001° |
| β | 92.996 ± 0.002° |
| γ | 97.953 ± 0.002° |
| Cell volume | 862.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0323 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0585 |
| Weighted residual factors for all reflections included in the refinement | 0.0626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4501001.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4501001.cif |
| 179541 | 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 4/50/10. |
4501001.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501001.cif |
| 34720 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501001, 4501002, 4501003 via cif-deposit CGI script. |
4501001.cif |
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Users of the data should acknowledge the original authors of the
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