Information card for entry 4024237

Structure parameters

• Formula: C46 H48 O8 S2
• Calculated formula: C46 H48 O8 S2
• SMILES: S(=O)(=O)(Oc1cccc2c1c1c(OS(=O)(=O)C[C@@]34C(=O)C[C@@H](CC3)C4(C)C)cccc1c1c(c3c2cc(cc3)C)ccc(c1)C)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C
• Title of publication: To Flip or Not To Flip? Assessing the Inversion Barrier of the Tetraphenylene Framework with Enantiopure 2,15-Dideuteriotetraphenylene and 2,7-Dimethyltetraphenylene
• Authors of publication: Hui Huang; Timothy Stewart; Matthias Gutmann; Takashi Ohhara; Nobuo Niimura; Yu-Xue Li; Jian-Feng Wen; Robert Bau; Henry N. C. Wong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 359 - 369
• a: 13.2112 ± 0.0019 Å
• b: 17.063 ± 0.003 Å
• c: 18.018 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4061.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.134
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No