Information card for entry 4078453

Structure parameters

• Formula: C27 H35 B10 P Zr
• Calculated formula: C27 H35 B10 P Zr
• SMILES: [Zr]123456789([C]%10%11%12%13[C]%14%15%16(C(CP(c%17ccccc%17)c%17ccccc%17)C1)[BH]1%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%121[BH]%13%15%11[BH]%16%19%14%10)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]9[cH]8[cH]7[cH]61
• 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: 11.725 ± 0.0018 Å
• b: 12.2721 ± 0.0019 Å
• c: 12.3955 ± 0.0019 Å
• α: 105.274 ± 0.003°
• β: 90.058 ± 0.002°
• γ: 118.131 ± 0.002°
• Cell volume: 1500.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No