Information card for entry 4078593

Structure parameters

• Formula: C54 H77 N7 P Si Y
• Calculated formula: C54 H77 N7 P Si Y
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Y]12345([N](=C(C[Si](C)(C)C)N1C(C)C)C(C)C)(N1CC=C(C=C1)N(C)C)[n]1ccc(cc1)N(C)C)P(c1ccccc1)(c1ccccc1)=Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Yttrium Hydride Complex Bearing CpPN/Amidinate Heteroleptic Ligands: Synthesis, Structure, and Reactivity
• Authors of publication: Jian, Zhongbao; Hangaly, Noa K.; Rong, Weifeng; Mou, Zehuai; Liu, Dongtao; Li, Shihui; Trifonov, Alexander A.; Sundermeyer, Jörg; Cui, Dongmei
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4579
• a: 16.6515 ± 0.0018 Å
• b: 17.2291 ± 0.0019 Å
• c: 19.625 ± 0.002 Å
• α: 90°
• β: 106.901 ± 0.002°
• γ: 90°
• Cell volume: 5387 ± 1 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No