Information card for entry 4065408

Structure parameters

• Formula: C20 H37 B10 Ta
• Calculated formula: C20 H37 B10 Ta
• SMILES: [Ta]12345([C]6789[C]%10%11%12(C(C)(C)[c]%131[cH]2[cH]3[cH]4[cH]5%13)[BH]126[BH]34%10[BH]56%11[BH]%107%12[BH]7%116[BH]645[BH]423[BH]281[BH]9%107[BH]%11642)(C)(C)C.c1(ccccc1)C
• Title of publication: Synthesis and Reaction of Neutral and Cationic Alkyltantalum Complexes with a Linked Cyclopentadienyl-Carboranyl Ligand
• Authors of publication: Tsurugi, Hayato; Qiu, Zaozao; Yamamoto, Koji; Arteaga-Müller, Rocio; Mashima, Kazushi; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5960
• a: 10.1236 ± 0.0004 Å
• b: 19.5596 ± 0.0009 Å
• c: 12.1677 ± 0.0005 Å
• α: 90°
• β: 92.3848 ± 0.0016°
• γ: 90°
• Cell volume: 2407.28 ± 0.18 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No