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Information card for entry 7216975
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Coordinates | 7216975.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,3-Bis(2',5'-dimethoxy-4'-methyl)propane |
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Formula | C21 H28 O4 |
Calculated formula | C21 H28 O4 |
SMILES | O(c1c(cc(OC)c(c1)CCCc1c(OC)cc(c(OC)c1)C)C)C |
Title of publication | Intramolecular (electron) delocalization between aromatic donors and their tethered cation‒radicals. Application of electrochemical and structural probes† |
Authors of publication | Sun, Duoli; Lindeman, Sergey V.; Rathore, Rajendra; Kochi, Jay K. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2001 |
Journal issue | 9 |
Pages of publication | 1585 |
a | 7.813 ± 0.0005 Å |
b | 7.9994 ± 0.0005 Å |
c | 29.763 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1860.2 ± 0.2 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 3 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0487 |
Residual factor for significantly intense reflections | 0.0386 |
Weighted residual factors for all reflections | 0.1055 |
Weighted residual factors for significantly intense reflections | 0.0943 |
Goodness-of-fit parameter for all reflections | 1.036 |
Goodness-of-fit parameter for significantly intense reflections | 1.065 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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