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Information card for entry 7052011
Preview
| Coordinates | 7052011.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | C4 H3 F N2 O2, C7 H5 N |
|---|---|
| Chemical name | 5-Fluorouracil Benzonitrile solvate (1/1) |
| Formula | C11 H8 F N3 O2 |
| Calculated formula | C11 H8 F N3 O2 |
| SMILES | FC1C(=O)NC(=O)NC=1.N#Cc1ccccc1 |
| Title of publication | The observed and energetically feasible crystal structures of 5-substituted uracils |
| Authors of publication | Barnett, Sarah A.; Hulme, Ashley T.; Issa, Nizar; Lewis, Thomas C.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 10 |
| Pages of publication | 1761 |
| a | 7.046 ± 0.0007 Å |
| b | 24.035 ± 0.002 Å |
| c | 6.864 ± 0.0007 Å |
| α | 90° |
| β | 116.554 ± 0.002° |
| γ | 90° |
| Cell volume | 1039.8 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052011.cif |
| 180074 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/20. |
7052011.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052011.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052011.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7052011.cif |
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