Information card for entry 4081699

Structure parameters

• Formula: C30 H38 Br2 N2 Si2
• Calculated formula: C30 H38 Br2 N2 Si2
• SMILES: Brc1ccc(c2nc(nc(c2[Si](C)(C)C(C)(C)C)C#C[Si](C)(C)C(C)(C)C)c2ccc(Br)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: 11.9541 ± 0.0012 Å
• b: 12.2514 ± 0.0012 Å
• c: 13.5192 ± 0.0018 Å
• α: 67.882 ± 0.002°
• β: 63.773 ± 0.002°
• γ: 63.445 ± 0.002°
• Cell volume: 1548.7 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No