Information card for entry 7116527

Structure parameters

• Formula: C28 H17 N
• Calculated formula: C28 H17 N
• SMILES: n1cccc2c1c1c(c3c2cc(cc3)C)cc2ccc3cccc4ccc1c2c34
• 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: 3.8489 ± 0.0007 Å
• b: 17.796 ± 0.003 Å
• c: 25.127 ± 0.005 Å
• α: 86.217 ± 0.006°
• β: 89.836 ± 0.007°
• γ: 85.622 ± 0.007°
• Cell volume: 1712.3 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No