Information card for entry 4036471

Structure parameters

• Formula: C56 H34
• Calculated formula: C56 H34
• SMILES: c12c3c4c(cc(c3ccc2c(cc(c1cc4)C#Cc1ccc(cc1)c1ccccc1)C#Cc1ccc(cc1)c1ccccc1)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: 30.883 ± 0.006 Å
• b: 14.684 ± 0.003 Å
• c: 8.1485 ± 0.0015 Å
• α: 90°
• β: 91.665 ± 0.003°
• γ: 90°
• Cell volume: 3693.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7085 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No