Information card for entry 4112358

Structure parameters

• Formula: C18 H20 O
• Calculated formula: C18 H20 O
• SMILES: O=C1C2(C3CC4CC2CC(C4)C3)Cc2ccccc12
• 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: 6.7952 ± 0.0006 Å
• b: 6.7557 ± 0.0008 Å
• c: 28.909 ± 0.003 Å
• α: 90°
• β: 92.94 ± 0.01°
• γ: 90°
• Cell volume: 1325.4 ± 0.2 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: 0.0687
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections: 1.613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.551
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No