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Information card for entry 4503931
Preview
| Coordinates | 4503931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C10 H3 F5 O3 |
|---|---|
| Calculated formula | C10 H3 F5 O3 |
| SMILES | Fc1c(F)c(OC(=O)OCC#C)c(F)c(F)c1F |
| Title of publication | Weak Csp3−H···F−C Interaction Overshadows the Strong C⋮C−H···OC Hydrogen Bond: Structure of Pentafluorophenyl Prop-2-ynyl Carbonate |
| Authors of publication | Choudhury, Angshuman R.; Bhat, Ramakrishna G.; Guru Row, Tayur N.; Chandrasekaran, Srinivasan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 844 |
| a | 7.3166 ± 0.0011 Å |
| b | 17.769 ± 0.003 Å |
| c | 7.4574 ± 0.0012 Å |
| α | 90° |
| β | 98.305 ± 0.002° |
| γ | 90° |
| Cell volume | 959.4 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0304 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0722 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
4503931.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. |
4503931.cif |
| 179574 | 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 4/50/39. |
4503931.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503931.cif |
| 44825 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4503931 via cif-deposit CGI script. |
4503931.cif |
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Users of the data should acknowledge the original authors of the
structural data.