Information card for entry 7116525

Structure parameters

• Formula: C79 H51 Cl9 N4
• Calculated formula: C79 H51 Cl9 N4
• Title of publication: The synthesis of 2- and 2,7-functionalized pyrene derivatives through Ru(II)-catalyzed C-H activation
• Authors of publication: Yan-Qin He; Yu-Wu Zhong
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3411
• a: 8.6479 ± 0.0017 Å
• b: 12.683 ± 0.003 Å
• c: 16.619 ± 0.003 Å
• α: 111.32 ± 0.03°
• β: 92.12 ± 0.03°
• γ: 99.49 ± 0.03°
• Cell volume: 1665.5 ± 0.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No