Information card for entry 1529198

Structure parameters

• Formula: C94 H120 N6 O2 Y2
• Calculated formula: C94 H120 N6 O2 Y2
• SMILES: [Y]123([O]4CCCC4)(N(CCN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)[N]1=[C]3([Y]34([O]5CCCC5)([N]5=CC=C(C=[C]245)c2ccccc2)N(CCN3c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)C=C(C=C1)c1ccccc1.c1ccccc1.c1ccccc1
• 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: 15.639 ± 0.007 Å
• b: 17.514 ± 0.008 Å
• c: 16.24 ± 0.008 Å
• α: 90°
• β: 104.711 ± 0.004°
• γ: 90°
• Cell volume: 4302 ± 3 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: 0.1348
• Residual factor for significantly intense reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No