Information card for entry 4112373

Structure parameters

• Formula: C20 H26 O
• Calculated formula: C20 H25 O
• SMILES: [C@H]12[C@@H]3CC[C@H](CCC1)[C@]12[C@]3(c2ccccc2CCCC1)O.[C@@H]12[C@H]3CC[C@@H](CCC1)[C@@]12[C@@]3(c2ccccc2CCCC1)O
• 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: 8.915 ± 0.003 Å
• b: 15.248 ± 0.008 Å
• c: 23.181 ± 0.005 Å
• α: 90°
• β: 97.51 ± 0.02°
• γ: 90°
• Cell volume: 3124 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0889
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No