Information card for entry 7219248

Structure parameters

• Formula: C41 H36 O3
• Calculated formula: C41 H36 O3
• 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: 9.136 ± 0.002 Å
• b: 17.638 ± 0.004 Å
• c: 19.524 ± 0.004 Å
• α: 90°
• β: 98.252 ± 0.004°
• γ: 90°
• Cell volume: 3113.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No