Information card for entry 4112367

Structure parameters

• Formula: C17 H20 O
• Calculated formula: C17 H20 O
• SMILES: C12CCC(CC1)C12CCCc2ccccc2C1=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: 9.8197 ± 0.0003 Å
• b: 10.4119 ± 0.0003 Å
• c: 13.0397 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333.2 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No