Information card for entry 4069917

Structure parameters

• Formula: C44 H72 B10 N4 O Zr
• Calculated formula: C44 H72 B10 N4 O Zr
• SMILES: [Zr]123([O]4CCCC4)([N](C4CCCCC4)=C(N1C1CCCCC1)c1ccccc1)([N](C1CCCCC1)=C(N2C1CCCCC1)c1ccccc1)[C]1245[C]6783[BH]391[BH]1%102[BH]2%114[BH]456[BH]56%11[BH]%11%102[BH]291[BH]173[BH]845[BH]6%1121
• Title of publication: Synthesis and Structural Characterization of Zirconium−Carboryne Complexes
• Authors of publication: Ren, Shikuo; Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5749
• a: 20.6 ± 0.002 Å
• b: 10.8896 ± 0.001 Å
• c: 21.547 ± 0.002 Å
• α: 90°
• β: 92.189 ± 0.002°
• γ: 90°
• Cell volume: 4830 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No