Information card for entry 4112364

Structure parameters

• Formula: C18 H22 O
• Calculated formula: C18 H22 O
• SMILES: C12CCCC(CCC1)C12C(=O)c2ccccc2CC1
• 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: 7.2743 ± 0.0002 Å
• b: 7.596 ± 0.0002 Å
• c: 24.9959 ± 0.0006 Å
• α: 90°
• β: 90.736 ± 0.001°
• γ: 90°
• Cell volume: 1381.05 ± 0.06 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: 0.0686
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No