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Information card for entry 2008417
Preview
Coordinates | 2008417.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 3,5-di-tert-butyl-1,2-benzoquinone |
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Formula | C14 H20 O2 |
Calculated formula | C14 H20 O2 |
SMILES | O=C1C=C(C=C(C1=O)C(C)(C)C)C(C)(C)C |
Title of publication | 3,5-Di-<i>tert</i>-butyl-1,2-benzoquinone |
Authors of publication | Horng, Den-Nan; Chyn, Jong-Pyng; Shieh, Kuan-Jiunn; Chou, Jeh-Li; Wen, Yuh-Sheng |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1999 |
Journal volume | 55 |
Journal issue | 4 |
Pages of publication | 652 - 653 |
a | 9.285 ± 0.001 Å |
b | 11.86 ± 0.003 Å |
c | 12.53 ± 0.002 Å |
α | 90° |
β | 102.94 ± 0.01° |
γ | 90° |
Cell volume | 1344.8 ± 0.4 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 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 | 0.081 |
Residual factor for significantly intense reflections | 0.044 |
Weighted residual factors for all reflections | 0.056 |
Weighted residual factors for significantly intense reflections | 0.052 |
Goodness-of-fit parameter for significantly intense reflections | 1.9 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MolybdenumKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2008417.html
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