Information card for entry 4111828

Structure parameters

• Formula: C18 H16
• Calculated formula: C18 H16
• SMILES: c12[C@@H]3C(=C4[C@@H](c1cccc2)C1CC4C1)C1CC3C1
• 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: 15.825 ± 0.003 Å
• b: 8.8911 ± 0.0017 Å
• c: 17.766 ± 0.003 Å
• α: 90°
• β: 99.089 ± 0.004°
• γ: 90°
• Cell volume: 2468.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.1044
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No