Information card for entry 4024238

Structure parameters

• Common name: tetraphenylene
• Chemical name: Dideuteriotetraphenylene
• Formula: C24 H12 D4
• Calculated formula: C24 H12 D4
• SMILES: c12ccc([2H])cc1c1cc([2H])ccc1c1ccc([2H])cc1c1cc([2H])ccc21
• 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: 15.423 ± 0.002 Å
• b: 13.0638 ± 0.0018 Å
• c: 16.267 ± 0.002 Å
• α: 90°
• β: 100.976 ± 0.002°
• γ: 90°
• Cell volume: 3217.6 ± 0.8 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1991
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0 Å
• Diffraction radiation type: polychromaticbeamofneutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No