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Information card for entry 1506412
Preview
| Coordinates | 1506412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Z)-6 |
|---|---|
| Chemical name | (Z)-2-tert-Butyl-9-(2,2,2-triphenylethylidene)fluorene |
| Formula | C37 H32 |
| Calculated formula | C37 H32 |
| SMILES | c12cc(C(C)(C)C)ccc1c1ccccc1C\2=C\C(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Syntheses, structures, and photoisomerization of (E)- and (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene. |
| Authors of publication | Barr, James W.; Bell, Thomas W.; Catalano, Vincent J.; Cline, Joseph I.; Phillips, Daniel J.; Procupez, Rolando |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2005 |
| Journal volume | 109 |
| Journal issue | 51 |
| Pages of publication | 11650 - 11654 |
| a | 11.272 ± 0.003 Å |
| b | 14.504 ± 0.003 Å |
| c | 17.102 ± 0.003 Å |
| α | 84.537 ± 0.015° |
| β | 86.253 ± 0.018° |
| γ | 81.33 ± 0.02° |
| Cell volume | 2747.8 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.146 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506412.cif |
| 137402 | 2015-05-27 | cif/1 Fixing Z values and formulae |
1506412.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506412.cif |
| 50292 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506412 via cif-deposit CGI script. |
1506412.cif |
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Users of the data should acknowledge the original authors of the
structural data.