Information card for entry 4036473

Structure parameters

• Formula: C40 H26
• Calculated formula: C40 H26
• SMILES: c12c3c4c(cc(c3ccc1c(cc(c2cc4)c1ccccc1)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: 11.3528 ± 0.0006 Å
• b: 12.4313 ± 0.0007 Å
• c: 19.1537 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2703.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No