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Information card for entry 1515855
Preview
Coordinates | 1515855.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H72 Cl4 O4 |
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Calculated formula | C58 H54 O4 |
SMILES | COc1cc(C)c(c(c1)C)c1cccc(c1C#Cc1ccc(cc1)C#Cc1c(cccc1c1c(C)cc(cc1C)OC)c1c(C)cc(cc1C)OC)c1c(C)cc(cc1C)OC |
Title of publication | Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors |
Authors of publication | Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S. |
Journal of publication | Chemical Science |
Year of publication | 2010 |
Journal volume | 1 |
Journal issue | 1 |
Pages of publication | 102 |
a | 9.5378 ± 0.0003 Å |
b | 11.7657 ± 0.0004 Å |
c | 13.6855 ± 0.0006 Å |
α | 85.769 ± 0.002° |
β | 88.725 ± 0.002° |
γ | 71.627 ± 0.002° |
Cell volume | 1453.51 ± 0.09 Å3 |
Cell temperature | 160 ± 1 K |
Ambient diffraction temperature | 160 ± 1 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 | 0.0998 |
Residual factor for significantly intense reflections | 0.0661 |
Weighted residual factors for significantly intense reflections | 0.172 |
Weighted residual factors for all reflections included in the refinement | 0.1903 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1515855.html
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Users of the data should acknowledge the original authors of the
structural data.