Information card for entry 4069919

Structure parameters

• Formula: C28 H66 B10 N6 Zr
• Calculated formula: C28 H66 B10 N6 Zr
• SMILES: [Zr]123([C]4567[C]89%101[BH]1%116[BH]6%127[BH]7%134[BH]45%10[BH]5%10%13[BH]%13%127[BH]7%116[BH]681[BH]945[BH]%10%1376)([N](C(C)C)=C(N2C(C)C)N(CCC)CCC)[N](C(C)C)=C(N3C(C)C)N(CCC)CCC
• 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: 12.3832 ± 0.0019 Å
• b: 16.059 ± 0.003 Å
• c: 20.427 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4062.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No