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Information card for entry 7216274
Preview
| Coordinates | 7216274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 9-phenylfluoren-9-ol 4-methylcyclohexylamine clathrate |
|---|---|
| Chemical name | 9-phenylfluoren-9-ol 4-methylcyclohexylamine clathrate |
| Formula | C26 H29 N O |
| Calculated formula | C26 H29 N O |
| SMILES | OC1(c2c(c3c1cccc3)cccc2)c1ccccc1.NC1CCC(CC1)C |
| Title of publication | Temperature-dependent phase transition in a phenylfluorenol inclusion compound |
| Authors of publication | Caira, Mino R.; Nassimbeni, Luigi R.; Su, Hong; Weber, Edwin |
| Journal of publication | CrystEngComm |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 62 |
| Pages of publication | 351 |
| a | 11.3947 ± 0.0002 Å |
| b | 15.7982 ± 0.0004 Å |
| c | 18.4861 ± 0.0005 Å |
| α | 91.028 ± 0.001° |
| β | 99.107 ± 0.001° |
| γ | 93.377 ± 0.002° |
| Cell volume | 3278.88 ± 0.13 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.157 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.2034 |
| Weighted residual factors for all reflections included in the refinement | 0.2601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216274.cif |
| 180493 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62. |
7216274.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 {}' |
7216274.cif |
| 115347 | 2014-06-03 | cif/ Adding structures of 7216274, 7216275 via cif-deposit CGI script. |
7216274.cif |
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Users of the data should acknowledge the original authors of the
structural data.