Information card for entry 7034375

Structure parameters

• Formula: C43 H69 B9 N3 O3 Y
• Calculated formula: C43 H69 B9 N3 O3 Y
• SMILES: [Y]1234567([O]8C[C]9%10%112[C]2%123(C8)[BH]387[BH]7%134[BH]459[BH]59%13[BH]%1387[BH]7%123[BH]3%112[BH]%1045[BH]9%1373)([O](C)CC[O]1C)[N](=C6/C(=N/c1c(cccc1C(C)C)C(C)C)Cc1ccccc1N(C)C)c1c(cccc1C(C)C)C(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: 11.1244 ± 0.0008 Å
• b: 11.5896 ± 0.0008 Å
• c: 20.4231 ± 0.0015 Å
• α: 94.053 ± 0.002°
• β: 92.495 ± 0.002°
• γ: 94.176 ± 0.001°
• Cell volume: 2616.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No