Information card for entry 4069915

Structure parameters

• Formula: C26 H50 B10 N2 Zr
• Calculated formula: C26 H50 B10 N2 Zr
• SMILES: [Zr]1234567([C]89%10%11[C]%12%13%141[BH]1%159[BH]9%16%10[BH]%10%17%11[BH]%1178%13[BH]78%17[BH]%13%16%10[BH]%10%159[BH]9%141[BH]%12%117[BH]8%13%109)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[N](C1CCCCC1)=C(C)(N6C1CCCCC1)
• 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: 11.08 ± 0.002 Å
• b: 12.403 ± 0.003 Å
• c: 24.997 ± 0.005 Å
• α: 90°
• β: 100.12 ± 0.03°
• γ: 90°
• Cell volume: 3381.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No