Information card for entry 4066339

Structure parameters

• Formula: C36 H28 Zr
• Calculated formula: C36 H28 Zr
• SMILES: C1[C]2#[C](c3ccccc3)[Zr]34567812(C[C]3#[C]4c1ccccc1)(C[C]5#[C]6c1ccccc1)C[C]7#[C]8c1ccccc1
• Title of publication: Synthesis and Electronic Structure of Tetrakis(η3-phenylpropargyl)zirconium†
• Authors of publication: Denomme, Dan R.; Dumbris, Seth M.; Hyatt, I. F. Dempsey; Abboud, Khalil A.; Ghiviriga, Ion; McElwee-White, Lisa
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5252
• a: 20.7551 ± 0.0014 Å
• b: 8.6203 ± 0.0006 Å
• c: 17.4685 ± 0.0011 Å
• α: 90°
• β: 116.041 ± 0.001°
• γ: 90°
• Cell volume: 2808.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No