Information card for entry 4101697

Structure parameters

• Common name: Cyclopentenone-tBuDHP
• Formula: C29 H34 O
• Calculated formula: C29 H34 O
• Title of publication: Measuring aromaticity with the dimethyldihydropyrene ring current probe. Experimental and computational studies of the fulvenes and the strongly antiaromatic cyclopentadienone reveal large Mills-Nixon-type bond localization effects. Synthesis of fulvene-fused dihydropyrenes.
• Authors of publication: Mitchell, Reginald H.; Zhang, Rui; Berg, David J.; Twamley, Brendan; Williams, Richard Vaughan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 1
• Pages of publication: 189 - 199
• a: 9.685 ± 0.004 Å
• b: 10.666 ± 0.004 Å
• c: 12.406 ± 0.005 Å
• α: 112.859 ± 0.007°
• β: 91.953 ± 0.008°
• γ: 103.258 ± 0.008°
• Cell volume: 1138.5 ± 0.8 ų
• Cell temperature: 86 ± 2 K
• Ambient diffraction temperature: 86 ± 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: 0.1308
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No