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Information card for entry 4029562
Preview
| Coordinates | 4029562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 2 |
|---|---|
| Chemical name | 9-(2,4,6-trimethylbenzyl)-9H-fluorene |
| Formula | C23 H22 |
| Calculated formula | C23 H22 |
| SMILES | c12ccccc1c1ccccc1C2Cc1c(cc(cc1C)C)C |
| Title of publication | Correlated rotations in benzylfluorene derivatives: structure, conformation, and stereodynamics. |
| Authors of publication | Casarini, Daniele; Lunazzi, Lodovico; Mazzanti, Andrea |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 2811 - 2818 |
| a | 10.134 ± 0.002 Å |
| b | 15.891 ± 0.003 Å |
| c | 11.545 ± 0.002 Å |
| α | 90° |
| β | 112.882 ± 0.002° |
| γ | 90° |
| Cell volume | 1712.9 ± 0.6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1247 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029562.cif |
| 178474 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95. |
4029562.cif |
| 115480 | 2014-06-03 | cif/ Adding structures of 4029562 via cif-deposit CGI script. |
4029562.cif |
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Users of the data should acknowledge the original authors of the
structural data.