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Information card for entry 4111980
Preview
| Coordinates | 4111980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H40 |
|---|---|
| Calculated formula | C36 H40 |
| SMILES | C1([C@H](CCc2ccc3cc(ccc3c12)C)C(C)C)=C1[C@H](CCc2ccc3cc(ccc3c12)C)C(C)C.C1([C@@H](CCc2ccc3cc(ccc3c12)C)C(C)C)=C1[C@@H](CCc2ccc3cc(ccc3c12)C)C(C)C |
| Title of publication | Light-Driven Molecular Motors: Stepwise Thermal Helix Inversion during Unidirectional Rotation of Sterically Overcrowded Biphenanthrylidenes |
| Authors of publication | Matthijs K. J. ter Wiel; Richard A. van Delden; Auke Meetsma; Ben L. Feringa |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 14208 - 14222 |
| a | 9.523 ± 0.004 Å |
| b | 12.352 ± 0.005 Å |
| c | 13.559 ± 0.005 Å |
| α | 63.298 ± 0.006° |
| β | 77.596 ± 0.007° |
| γ | 76.146 ± 0.006° |
| Cell volume | 1372.8 ± 1 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0768 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1651 |
| Weighted residual factors for all reflections included in the refinement | 0.1829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111980.cif |
| 178890 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/19. |
4111980.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111980.cif |
| 63597 | 2012-08-05 | cif/ Adding structures of 4111980 via cif-deposit CGI script. |
4111980.cif |
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Users of the data should acknowledge the original authors of the
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