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Information card for entry 8102493
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| Coordinates | 8102493.cif |
|---|
| Chemical name | 1,8-bis[4-(4-pentyl-cyclohexyl)-phenyl]-10-methoxyanthracene |
|---|---|
| Formula | C49 H60 O |
| Calculated formula | C49 H60 O |
| SMILES | O(c1c2cccc(c2cc2c1cccc2c1ccc(cc1)C1CCC(CC1)CCCCC)c1ccc(cc1)C1CCC(CC1)CCCCC)C |
| Title of publication | Crystal structure of 1,8-bis[4-(4-pentylcyclohexyl)phenyl]-10-methoxyanthracene, C49H60O |
| Authors of publication | Yun-Long Zhao; Juan Qiao; Yong Qiu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 3 |
| Pages of publication | 512 |
| a | 9.1104 ± 0.0018 Å |
| b | 10.615 ± 0.002 Å |
| c | 20.583 ± 0.004 Å |
| α | 100.94 ± 0.03° |
| β | 90.97 ± 0.03° |
| γ | 93.65 ± 0.03° |
| Cell volume | 1949.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1315 |
| Residual factor for significantly intense reflections | 0.0825 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176466 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102493.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
8102493.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102493.cif |
| 13232 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102493 via cif-deposit CGI script. |
8102493.cif |
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Users of the data should acknowledge the original authors of the
structural data.