Information card for entry 7109800

Structure parameters

• Formula: C21 H42 B9 N2 O Ta
• Calculated formula: C21 H42 B9 N2 O Ta
• SMILES: [Ta]123456([O]7CCCC7)([C]789([CH]%10%111[B]1%124(C(C)C)[BH]4%135[BH]567[BH]67%13[BH]%13%124[BH]4%111[BH]18%10[BH]956[BH]7%1341)CC[N]3(C)C2)=Nc1c(cccc1C)C
• Title of publication: Reaction of [eta^1^:eta^5^-(Me2NCH2CH2)C2B9H10]TaMe3 with aryl isonitriles: tantallacarborane-mediated facile cleavage of C-N multiple bonds
• Authors of publication: Li Xiang; Kazushi Mashima; Zuowei Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9039
• a: 14.7587 ± 0.0018 Å
• b: 18.933 ± 0.003 Å
• c: 19.809 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5535.2 ± 1.4 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: 0.0745
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No