Information card for entry 1529200

Structure parameters

• Formula: C47 H62 N3 O2 Y
• Calculated formula: C47 H62 N3 O2 Y
• SMILES: [Y]12([O]3CCCC3)([O]3CCCC3)([n]3cccc4ccc5cccc2c5c34)N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: 2,2′-Bipyridyl formation from 2-arylpyridines through bimetallic diyttrium intermediate
• Authors of publication: Shibata, Yu; Nagae, Haruki; Sumiya, Shiki; Rochat, Raphaël; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5394
• a: 12.902 ± 0.01 Å
• b: 21.925 ± 0.016 Å
• c: 16.088 ± 0.013 Å
• α: 90°
• β: 106.222 ± 0.006°
• γ: 90°
• Cell volume: 4370 ± 6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1641
• Residual factor for significantly intense reflections: 0.1188
• Weighted residual factors for significantly intense reflections: 0.2648
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No