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Information card for entry 7205430
Preview
| Coordinates | 7205430.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | But-2-yne-1,4-diyl bis(4-fluorophenylcarbonate) |
|---|---|
| Formula | C18 H12 F2 O6 |
| Calculated formula | C18 H12 F2 O6 |
| SMILES | C(#CCOC(=O)Oc1ccc(cc1)F)COC(=O)Oc1ccc(F)cc1 |
| Title of publication | Crystal structures of fluorinated aryl biscarbonates and a biscarbamate: a counterpoise between weak intermolecular interactions and molecular symmetry |
| Authors of publication | Dikundwar, Amol G.; Venkateswarlu, Ch.; Piltz, Ross O.; Chandrasekaran, Srinivasan; Guru Row, Tayur N. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1531 |
| a | 14.2326 ± 0.0014 Å |
| b | 4.0156 ± 0.0005 Å |
| c | 13.8877 ± 0.0012 Å |
| α | 90° |
| β | 98.5 ± 0.009° |
| γ | 90° |
| Cell volume | 785 ± 0.14 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180385 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/54. |
7205430.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7205430.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205430.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205430.cif |
| 14676 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205428, 7205429, 7205430, 7205431, 7205432 via cif-deposit CGI script. |
7205430.cif |
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Users of the data should acknowledge the original authors of the
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