Information card for entry 4112360

Structure parameters

• Formula: C20 H24 O
• Calculated formula: C20 H24 O
• SMILES: O=C1C2(C3CC4CC2CC(C4)C3)CCCc2ccccc12
• 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: 10.898 ± 0.004 Å
• b: 11.213 ± 0.002 Å
• c: 7.218 ± 0.006 Å
• α: 99.52 ± 0.03°
• β: 109.01 ± 0.04°
• γ: 62.27 ± 0.02°
• Cell volume: 738.1 ± 0.7 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections: 1.72
• Goodness-of-fit parameter for all reflections included in the refinement: 2.151
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No