Information card for entry 4038146

Structure parameters

• Chemical name: 1-(4-methoxyphenyl)-2,3-diphenylpentaleno[1,2-a]biphenylene
• Formula: C37 H24 O
• Calculated formula: C37 H24 O
• SMILES: O(c1ccc(c2c(c(c3cc4ccc5c6ccccc6c5c4c23)c2ccccc2)c2ccccc2)cc1)C
• Title of publication: Structure-property relationships in unsymmetric bis(antiaromatics): Who wins the battle between pentalene and benzocyclobutadiene?
• Authors of publication: Mayer, Péter J; El Bakouri, Ouissam; Holczbauer, Tamás; Samu, Gergely F.; Janáky, Csaba; Ottosson, Henrik; London, Gábor
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.2162 ± 0.0016 Å
• b: 14.533 ± 0.003 Å
• c: 16.867 ± 0.003 Å
• α: 90°
• β: 97.256 ± 0.007°
• γ: 90°
• Cell volume: 2484.2 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.111
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No