Information card for entry 4103682

Structure parameters

• Chemical name: 2K-8-100-dp
• Formula: C58.7 H34.7 Cl1.1 O8
• Calculated formula: C58.7 H34.7 Cl1.1 O8
• SMILES: c1(ccccc1)C.c1(ccccc1)C.C(Cl)Cl.C12C3=C(C(=O)C4=C(C3=O)[C@H]3C5=C(C(=O)C=CC5=O)[C@@H]4c4c3cccc4)C(C3=C1C(=O)C1=C(C3=O)[C@H]3C4=C(C(=O)C=CC4=O)[C@@H]1c1ccccc31)c1c2cccc1
• Title of publication: Synthesis of Cyclododeciptycene Quinones
• Authors of publication: Kaiyan Lou; Allan M. Prior; Bernard Wiredu; John Desper; Duy H. Hua
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17635 - 17641
• a: 11.8671 ± 0.0016 Å
• b: 14.0629 ± 0.0018 Å
• c: 14.0671 ± 0.0017 Å
• α: 71.37 ± 0.006°
• β: 81.391 ± 0.008°
• γ: 87.499 ± 0.01°
• Cell volume: 2199.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1601
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.2528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No