Information card for entry 4111829

Structure parameters

• Formula: C18 H16 O2
• Calculated formula: C18 H16 O2
• SMILES: O=C1c2c(C(=O)C3CC(C#CC4CC1C4)C3)cccc2
• Title of publication: A Naphthalene with Unusual Bond Alternation Made by Annelation with Bicyclo[2.1.1]hexene Units: Aromaticity and Reactivity
• Authors of publication: Takayuki Uto; Tohru Nishinaga; Akira Matsuura; Ryota Inoue; Koichi Komatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10162 - 10163
• a: 8.537 ± 0.002 Å
• b: 8.775 ± 0.002 Å
• c: 9.099 ± 0.002 Å
• α: 90°
• β: 102.517 ± 0.004°
• γ: 90°
• Cell volume: 665.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No