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Information card for entry 4115266
Preview
Coordinates | 4115266.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Phenyl-bis(tBu)dihydrodimethylpyrene |
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Formula | C30 H34 |
Calculated formula | C30 H34 |
SMILES | C[C@@]12c3cc(cc1c1ccccc1c1cc(cc(cc3)[C@@]21C)C(C)(C)C)C(C)(C)C.C[C@]12c3cc(cc1c1ccccc1c1cc(cc(cc3)[C@]21C)C(C)(C)C)C(C)(C)C |
Title of publication | A Theoretical and Experimental Scale of Aromaticity. The First Nucleus-Independent Chemical Shifts (NICS) Study of the Dimethyldihydropyrene Nucleus |
Authors of publication | Richard Vaughan Williams; John R. Armantrout; Brendan Twamley; Reginald H. Mitchell; Timothy R. Ward; Subhajit Bandyopadhyay |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 13495 - 13505 |
a | 12.701 ± 0.009 Å |
b | 9.569 ± 0.007 Å |
c | 38.07 ± 0.03 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4627 ± 6 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 2 K |
Number of distinct elements | 2 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.134 |
Residual factor for significantly intense reflections | 0.0629 |
Weighted residual factors for significantly intense reflections | 0.1383 |
Weighted residual factors for all reflections included in the refinement | 0.1657 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
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/4115266.html
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Users of the data should acknowledge the original authors of the
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