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Information card for entry 1554090
Preview
Coordinates | 1554090.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H26 O4 |
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Calculated formula | C20 H26 O4 |
SMILES | c1(c(cc(c(c1)OC)C)OC)CCc1c(cc(c(c1)OC)C)OC |
Title of publication | Interplay between Entropy and Enthalpy in (Intramolecular) Cyclophane-Like Folding versus (Intermolecular) Dimerization of Diarylalkane Cation Radicals |
Authors of publication | Navale, Tushar S.; Talipov, Marat R.; Shukla, Ruchi; Rathore, Rajendra |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2016 |
Journal volume | 120 |
Journal issue | 35 |
Pages of publication | 19558 |
a | 7.2231 ± 0.0001 Å |
b | 8.1194 ± 0.0001 Å |
c | 14.4953 ± 0.0002 Å |
α | 90° |
β | 91.139 ± 0.001° |
γ | 90° |
Cell volume | 849.94 ± 0.02 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0296 |
Residual factor for significantly intense reflections | 0.029 |
Weighted residual factors for significantly intense reflections | 0.0815 |
Weighted residual factors for all reflections included in the refinement | 0.0822 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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