Information card for entry 7034372

Structure parameters

• Formula: C30 H57 B9 N3 O3 Y
• Calculated formula: C30 H57 B9 N3 O3 Y
• SMILES: [Y]1234567([O]8C[C]9%10%113[C]3%124(C8)[BH]486[BH]6%137[BH]75%10[BH]5%10%13[BH]%1386[BH]6%124[BH]4%113[BH]975[BH]%10%1364)([O](C)CC[O]1C)[N](C1CCCCC1)=C(N2C1CCCCC1)Cc1ccccc1N(C)C
• 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: 10.7773 ± 0.0019 Å
• b: 22.095 ± 0.004 Å
• c: 18.481 ± 0.004 Å
• α: 90°
• β: 93.295 ± 0.004°
• γ: 90°
• Cell volume: 4393.5 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No