Information card for entry 1529196

Structure parameters

• Formula: C98 H128 N6 O4 Y2
• Calculated formula: C98 H128 N6 O4 Y2
• SMILES: [Y]123([O]4CCCC4)([N]4=[C]52[C]26[Y]7([O]8CCCC8)([N]2=C(C=C[CH]3=6)c2ccc(OC)cc2)(N(CCN7c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[CH]5=CC=C4c2ccc(OC)cc2)N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)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: 13.2137 ± 0.0009 Å
• b: 17.8164 ± 0.0009 Å
• c: 18.8346 ± 0.0012 Å
• α: 90°
• β: 102.372 ± 0.003°
• γ: 90°
• Cell volume: 4331.1 ± 0.5 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: 0.0681
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No