Information card for entry 7034373

Structure parameters

• Formula: C33 H50 B9 N2 O4 Y
• Calculated formula: C33 H50 B9 N2 O4 Y
• SMILES: [Y]123456([n]7ccccc7C(O1)(c1ccccc1)Cc1ccccc1N(C)C)([O]1C[C]7895[BH]5%104[BH]4%113[BH]3%122[BH]2%13%14[BH]%157([BH]78%10[BH]85%11[BH]432[BH]%13%1578)[C]69%12%14C1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis, structure and reactivity of rare-earth metallacarborane alkyls [η(1):η(5)-O(CH2)2C2B9H9]Ln(σ:η(1)-CH2C6H4-o-NMe2)(THF)2.
• Authors of publication: Yang, Jingying; Xie, Zuowei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 6630 - 6637
• a: 14.8478 ± 0.0011 Å
• b: 15.4137 ± 0.0011 Å
• c: 19.8005 ± 0.0015 Å
• α: 91.918 ± 0.002°
• β: 90.719 ± 0.002°
• γ: 96.721 ± 0.002°
• Cell volume: 4497.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1792
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2658
• Weighted residual factors for all reflections included in the refinement: 0.2938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No