Information card for entry 4112357

Structure parameters

• Formula: C16 H18 O
• Calculated formula: C16 H18 O
• SMILES: O=C1C2(C3CCC2CC3)CCc2ccccc12
• 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: 6.5991 ± 0.0007 Å
• b: 19.209 ± 0.001 Å
• c: 9.996 ± 0.001 Å
• α: 90°
• β: 108.534 ± 0.004°
• γ: 90°
• Cell volume: 1201.4 ± 0.19 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections: 0.919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No