Information card for entry 4078450

Structure parameters

• Formula: C33 H41 B10 P Zr
• Calculated formula: C33 H41 B10 P Zr
• SMILES: [Zr]123456789([C]%10%11%12%13[C]%14%15%16(CC9P(c9ccccc9)c9ccccc9)[BH]9%17%10[BH]%10%18%14[BH]%14%19%15[BH]%15%11%16[BH]%11%16%19[BH]%19%18%14[BH]%14%17%10[BH]%10%129[BH]%13%15%11[BH]%16%19%14%10)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.c(ccccc)C
• Title of publication: Reaction of Zirconocene‒Carboryne with Alkenes: Synthesis and Structure of Zirconacyclopentanes with a Carborane Auxiliary
• Authors of publication: Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4435
• a: 10.6623 ± 0.0017 Å
• b: 11.7305 ± 0.0019 Å
• c: 28.37 ± 0.005 Å
• α: 90°
• β: 94.829 ± 0.003°
• γ: 90°
• Cell volume: 3535.8 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No