Information card for entry 4085400

Structure parameters

• Formula: C33 H54 B10 N3 O Y
• Calculated formula: C33 H54 B10 N3 O Y
• SMILES: [Y]123456([O]7CCCC7)([C]789%10[C]%11%12%13([c]%141[cH]2[cH]3[c]14[c]5%14cccc1)[BH]127[BH]34%11[BH]59%12[BH]78%13[BH]8%119[BH]%1245[BH]423[BH]291[BH]%1078[BH]%11%1242)[N](C(C)(C)C)=C(N6C(C)(C)C)(Cc1ccccc1N(C)C)
• 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: 16.2393 ± 0.0009 Å
• b: 16.5283 ± 0.0009 Å
• c: 36.194 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9714.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No