Information card for entry 1503947

Structure parameters

• Formula: C40 H28 O3
• Calculated formula: C40 H28 O3
• SMILES: O1C[C@H]2[C@]3(C(=O)c4ccccc4C3=C3[C@]([C@H]2C1)(c1c2c(c(c4cccc3c14)c1ccccc1)c1ccccc1C2=O)C)C.O1C[C@@H]2[C@@]3(C(=O)c4ccccc4C3=C3[C@@]([C@@H]2C1)(c1c2c(c(c4cccc3c14)c1ccccc1)c1ccccc1C2=O)C)C
• Title of publication: Synthesis of a C(56)H(40) hydrocarbon bearing a 54-carbon framework of C(60).
• Authors of publication: Wang, Kung K.; Wang, Yu-Hsuan; Yang, Hua; Akhmedov, Novruz G.; Petersen, Jeffrey L.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2527 - 2530
• a: 14.3259 ± 0.0012 Å
• b: 10.8416 ± 0.0009 Å
• c: 18.3401 ± 0.0015 Å
• α: 90°
• β: 96.073 ± 0.002°
• γ: 90°
• Cell volume: 2832.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1098
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No