Information card for entry 1571620

Structure parameters

• Formula: C41.5 H53 B10 N2 Ta
• Calculated formula: C41.5 H53 B10 N2 Ta
• Title of publication: Metallaaromaticity involving a d⁰ early transition metal centre: synthesis, structure, and aromaticity of tantallapyridinazirine complexes.
• Authors of publication: Yang, Jingting; Xu, Xin; Lin, Zhenyang; Xie, Zuowei
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 7943 - 7948
• a: 9.3519 ± 0.0004 Å
• b: 17.5941 ± 0.0008 Å
• c: 28.9963 ± 0.0013 Å
• α: 90°
• β: 98.843 ± 0.001°
• γ: 90°
• Cell volume: 4714.3 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No