Information card for entry 4037101

Structure parameters

• Formula: C40 H22
• Calculated formula: C40 H22
• SMILES: c12c3c(c4c5c3cccc5ccc4)c(c3ccccc3)c1c1c(c3c4c1cccc4ccc3)c2c1ccccc1
• Title of publication: Pentaleno[1,2-a:4,5']diacenaphthylenes: Uniquely Stabilized Pentalene Derivatives.
• Authors of publication: Yuan, Bingxin; Zhuang, Junpeng; Kirmess, Kristopher M.; Bridgmohan, Chelsea N.; Whalley, Adam C.; Wang, Lichang; Plunkett, Kyle N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8312 - 8318
• a: 12.8411 ± 0.001 Å
• b: 6.8502 ± 0.0005 Å
• c: 14.7405 ± 0.0011 Å
• α: 90°
• β: 110.788 ± 0.004°
• γ: 90°
• Cell volume: 1212.22 ± 0.16 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: 0.0549
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No