Information card for entry 7219250

Structure parameters

• Formula: C48 H42 O4
• Calculated formula: C48 H42 O4
• SMILES: c12c3c4c(c(cc3c(cc1c(cc(c2cc4)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC)C(C)(C)C)c1ccc(cc1)OC
• Title of publication: Iron(iii) bromide catalyzed bromination of 2-tert-butylpyrene and corresponding position-dependent aryl-functionalized pyrene derivatives
• Authors of publication: Feng, Xing; Hu, Jian-Yong; Tomiyasu, Hirotsugu; Tao, Zhu; Redshaw, Carl; Elsegood, Mark R. J.; Horsburgh, Lynne; Teat, Simon J.; Wei, Xian-Fu; Yamato, Takehiko
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 8835
• a: 17.5703 ± 0.0006 Å
• b: 8.8286 ± 0.0003 Å
• c: 24.0368 ± 0.0009 Å
• α: 90°
• β: 101.19 ± 0.002°
• γ: 90°
• Cell volume: 3657.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No