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Information card for entry 7051855
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| Coordinates | 7051855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 9,9'-(ethyne-1,2-diyl)difluoren-9-ol. (acetonitrile). (water) clathrate |
|---|---|
| Chemical name | 9,9'-(ethyne-1,2-diyl)difluoren-9-ol. (acetonitrile). (water) clathrate |
| Formula | C30 H25 N O3 |
| Calculated formula | C30 H22 N O3 |
| SMILES | c1cccc2c1C(O)(C#CC1(O)c3ccccc3c3ccccc13)c1ccccc21.O.N#CC |
| Title of publication | Selectivity and structure of mixed guest clathrates |
| Authors of publication | le Roex, Tanya; Nassimbeni, Luigi R.; Weber, Edwin |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 5 |
| Pages of publication | 856 |
| a | 11.176 ± 0.002 Å |
| b | 18.325 ± 0.004 Å |
| c | 23.185 ± 0.005 Å |
| α | 90° |
| β | 97.89 ± 0.03° |
| γ | 90° |
| Cell volume | 4703.3 ± 1.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1125 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.833 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180072 (current) | 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 7/05/18. |
7051855.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7051855.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051855.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051855.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. | 7051855.cif |
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Users of the data should acknowledge the original authors of the
structural data.