Information card for entry 4036472

Structure parameters

• Formula: C28 H18
• Calculated formula: C28 H18
• SMILES: c12c3c4cccc3ccc1c(cc(c2cc4)c1ccccc1)c1ccccc1
• Title of publication: Regioselective Substitution at the 1,3- and 6,8-Positions of Pyrene for the Construction of Small Dipolar Molecules.
• Authors of publication: Feng, Xing; Tomiyasu, Hirotsugu; Hu, Jian-Yong; Wei, Xianfu; Redshaw, Carl; Elsegood, Mark R. J.; Horsburgh, Lynne; Teat, Simon J.; Yamato, Takehiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10973 - 10978
• a: 13.1052 ± 0.0005 Å
• b: 13.4575 ± 0.0004 Å
• c: 16.6219 ± 0.0005 Å
• α: 102.829 ± 0.003°
• β: 92.996 ± 0.003°
• γ: 104.207 ± 0.003°
• Cell volume: 2753.16 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No