Information card for entry 4085403

Structure parameters

• Formula: C42 H62 B10 N5 O2 Si2 Y
• Calculated formula: C42 H62 B10 N5 O2 Si2 Y
• SMILES: [Y]1234567([c]8([C]9%10%11%12[C]%13%14%15(C(c%16ccccn%16)(c%16cccc[n]5%16)O7)[BH]57%10[BH]%10%16%11[BH]%11%17%12[BH]9%12%14[BH]9%14%17[BH]%17%16%11[BH]%117%10[BH]7%155[BH]%13%129[BH]%14%17%117)[c]51cccc[c]25[cH]3[cH]48)([N]([Si](C)(C)C)=C(Cc1ccccc1N(C)C)N6[Si](C)(C)C)[O]1CCCC1
• Title of publication: Reactivity of Traditional Metal‒Carbon (Alkyl) versus Nontraditional Metal‒Carbon (Cage) Bonds in Organo-Rare-Earth Metal Complexes [η5:σ-(C9H6)(C2B10H10)]Ln(CH2C6H4-o-NMe2)(THF)2
• Authors of publication: Yang, Jingying; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2494
• a: 10.929 ± 0.003 Å
• b: 16.087 ± 0.005 Å
• c: 17.851 ± 0.005 Å
• α: 68.458 ± 0.005°
• β: 83.103 ± 0.006°
• γ: 73.034 ± 0.005°
• Cell volume: 2791.9 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No