Information card for entry 4081700

Structure parameters

• Formula: C31 H41 Br N2 O Si2
• Calculated formula: C31 H41 Br N2 O Si2
• SMILES: Brc1ccc(c2nc(c([Si](C)(C)C(C)(C)C)c(n2)C#C[Si](C)(C)C(C)(C)C)c2ccc(OC)cc2)cc1
• Title of publication: Reactions of Zirconocene Butadiyne or Monoyne Complexes with Nitriles: Straightfoward Synthesis of Functionalized Pyrimidines
• Authors of publication: You, Xu; Yu, Shasha; Liu, Yuanhong
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5273
• a: 10.0497 ± 0.001 Å
• b: 28.013 ± 0.003 Å
• c: 12.5855 ± 0.0011 Å
• α: 90°
• β: 111.802 ± 0.002°
• γ: 90°
• Cell volume: 3289.7 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2213
• Weighted residual factors for all reflections included in the refinement: 0.2578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No