Information card for entry 7116526

Structure parameters

• Formula: C41 H28 F6 N5 P Ru
• Calculated formula: C41 H28 F6 N5 P Ru
• SMILES: [Ru]123([n]4ccccc4c4c5ccc6cccc7ccc(cc34)c5c67)([n]3c(c4[n]1cccc4)cccc3)[n]1ccccc1c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 12.308 ± 0.005 Å
• b: 13.017 ± 0.003 Å
• c: 13.044 ± 0.003 Å
• α: 111.17 ± 0.03°
• β: 111.32 ± 0.03°
• γ: 98.55 ± 0.03°
• Cell volume: 1718.5 ± 1.2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No