Information card for entry 4101622

Structure parameters

• Formula: C87 H158 B3 N18 Y3
• Calculated formula: C81 H144 B3 N18 Y3
• SMILES: [Y]123456([H][Y]789([H]1[Y]1%10([H]7)([H]3)([H]4)[n]3n(c(cc3C(C)C)C(C)C)[BH](n3[n]1c(cc3C(C)C)C(C)C)n1[n]%10c(cc1C(C)C)C(C)C)([H]2)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]8c(cc1C(C)C)C(C)C)n1[n]9c(cc1C(C)C)C(C)C)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]5c(cc1C(C)C)C(C)C)n1[n]6c(cc1C(C)C)C(C)C
• Title of publication: Synthesis and reaction of [(Tp(iPr2))LnH2]3 (Ln = Y, Lu) with CO: trinuclear cluster-bound propenolate en route to selective formation of propene.
• Authors of publication: Cheng, Jianhua; Ferguson, Michael J.; Takats, Josef
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 1
• Pages of publication: 2 - 3
• a: 17.824 ± 0.0011 Å
• b: 18.0259 ± 0.0011 Å
• c: 31.3594 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10075.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No