Information card for entry 7116524

Structure parameters

• Formula: C28 H19 N O
• Calculated formula: C28 H19 N O
• SMILES: O(c1ccc(c2cc3ccc4cccc5ccc(c2c2ncccc2)c3c45)cc1)C
• 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: 8.519 ± 0.002 Å
• b: 9.631 ± 0.003 Å
• c: 24.207 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1986.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No