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Information card for entry 4112374
Preview
Coordinates | 4112374.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H24 O |
---|---|
Calculated formula | C20 H24 O |
SMILES | O[C@]12[C@@]3([C@@H]4[C@H]1[C@@H]1C[C@H]3C[C@@H](C1)C4)CCCc1ccccc21.O[C@@]12[C@]3([C@H]4[C@@H]1[C@H]1C[C@@H]3C[C@H](C1)C4)CCCc1ccccc21 |
Title of publication | 1,4-Hydroxybiradical Behavior Revealed through Crystal Structure-Solid-State Reactivity Correlations |
Authors of publication | Dario Braga; Shuang Chen; Heather Filson; Lucia Maini; Matthew R. Netherton; Brian O. Patrick; John R. Scheffer; Carl Scott; Wujiong Xia |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 3511 - 3520 |
a | 8.763 ± 0.003 Å |
b | 14.06 ± 0.005 Å |
c | 11.89 ± 0.002 Å |
α | 90° |
β | 90.51 ± 0.02° |
γ | 90° |
Cell volume | 1464.9 ± 0.8 Å3 |
Cell temperature | 294.2 K |
Ambient diffraction temperature | 294.2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0894 |
Residual factor for significantly intense reflections | 0.0454 |
Weighted residual factors for all reflections | 0.0527 |
Weighted residual factors for all reflections included in the refinement | 0.0492 |
Goodness-of-fit parameter for all reflections | 2.224 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.636 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
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/4112374.html
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Users of the data should acknowledge the original authors of the
structural data.