Information card for entry 4079501

Structure parameters

• Formula: C62 H82 B2 N14 O2 Y2
• Calculated formula: C62 H82 B2 N14 O2 Y2
• SMILES: [Y]123456([n]7n([BH](n8[n]1c(cc8C)C)n1[n]2c(cc1C)C)c(C)cc7C)(N=C(Cc1ccccc1)c1ccccc1N[Y]12789%10([n]%11n([BH](n%12[n]1c(cc%12C)C)n1[n]2c(cc1C)C)c(C)cc%11C)([O]1CCCC1)[cH]1[cH]7[cH]8[cH]9[cH]%101)([O]1CCCC1)[cH]1[cH]3[cH]4[cH]6[cH]51
• Title of publication: Reactivity of Scorpionate-Anchored Yttrium Alkyl Complex toward Organic Nitriles
• Authors of publication: Yi, Weiyin; Zhang, Jie; Chen, Zhenxia; Zhou, Xigeng
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7213
• a: 9.358 ± 0.003 Å
• b: 19.903 ± 0.007 Å
• c: 20.811 ± 0.007 Å
• α: 101.252 ± 0.006°
• β: 102.343 ± 0.006°
• γ: 102.955 ± 0.006°
• Cell volume: 3568 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2147
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2367
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No