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Information card for entry 7052694
Preview
| Coordinates | 7052694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4-bis(9-hydroxyfluoren-9-yl)benzene. 4-picoline and morpholine clathrate |
|---|---|
| Formula | C42 H38 N2 O3 |
| Calculated formula | C42 H38 N2 O3 |
| SMILES | c1cccc2c1C(O)(c1ccc(C3(O)c4ccccc4c4ccccc34)cc1)c1ccccc21.C1CNCCO1.c1cc(ccn1)C |
| Title of publication | Enclathration of bases by a fluorenyl host: structure, stability and selectivity |
| Authors of publication | Bourne, Susan A.; Corin, Kirsten; Cruickshank, Dyanne L.; Davson, Jessica; Nassimbeni, Luigi R.; Su, Hong; Weber, Edwin |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 7 |
| Pages of publication | 1556 |
| a | 16.8977 ± 0.0002 Å |
| b | 13.9004 ± 0.0002 Å |
| c | 28.3312 ± 0.0004 Å |
| α | 90° |
| β | 90.103 ± 0.001° |
| γ | 90° |
| Cell volume | 6654.56 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0803 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208944 (current) | 2018-07-10 | Fixing several Z values and formula |
7052694.cif |
| 180080 | 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 7/05/26. |
7052694.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7052694.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7052694.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052694.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052694.cif |
| 23730 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7052691, 7052692, 7052693, 7052694, 7052695, 7052696 via cif-deposit CGI script. |
7052694.cif |
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