Information card for entry 4112355

Structure parameters

• Formula: C21 H26 O
• Calculated formula: C21 H26 O
• SMILES: O[C@]12[C@@]3([C@@H]4[C@H]1[C@@H]1C[C@H]3C[C@@H](C1)C4)CCCCc1c2cccc1.O[C@@]12[C@]3([C@H]4[C@@H]1[C@H]1C[C@@H]3C[C@H](C1)C4)CCCCc1c2cccc1
• 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: 8.8308 ± 0.0013 Å
• b: 14.646 ± 0.003 Å
• c: 12.0651 ± 0.0014 Å
• α: 90°
• β: 90.954 ± 0.012°
• γ: 90°
• Cell volume: 1560.2 ± 0.4 ų
• 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: 0.098
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No