Information card for entry 4088138

Structure parameters

• Formula: C33 H45 N12 Y
• Calculated formula: C33 H45 N12 Y
• SMILES: [Y]123456([n]7n(c(cc7C)C)C4n4[n]1c(cc4C)C)([n]1n(c(cc1C)C)C5n1[n]2c(cc1C)C)[n]1n(c(cc1C)C)C6n1[n]3c(cc1C)C
• Title of publication: Selective Intermolecular C‒H Bond Activation: A Straightforward Synthetic Approach to Heteroalkyl Yttrium Complexes Containing a Bis(pyrazolyl)methyl Ligand
• Authors of publication: Lyubov, Dmitry M.; Cherkasov, Anton V.; Fukin, Georgy K.; Trifonov, Alexander A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 126
• a: 10.6958 ± 0.0007 Å
• b: 11.91 ± 0.0007 Å
• c: 15.3329 ± 0.001 Å
• α: 91.922 ± 0.001°
• β: 96.08 ± 0.001°
• γ: 115.751 ± 0.001°
• Cell volume: 1742.43 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No