Information card for entry 4076204

Structure parameters

• Formula: C84 H69 B2 Cl N12 O6 P2 Ru W2
• Calculated formula: C84 H69 B2 Cl N12 O6 P2 Ru W2
• SMILES: [W]12(C#[O])(C#[O])(#CC#C/C(=C\C#[W]34(C#[O])(C#[O])[n]5n([BH](n6[n]3ccc6)n3[n]4ccc3)ccc5)[Ru](Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C#[O])C#[O])[n]3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccc3.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Regioselective Dimetallapolycarbyl Hydrometalation
• Authors of publication: Dewhurst, Rian D.; Hill, Anthony F.; Smith, Matthew K.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 26
• Pages of publication: 6295
• a: 13.461 ± 0.003 Å
• b: 18.11 ± 0.004 Å
• c: 33.907 ± 0.007 Å
• α: 90°
• β: 95 ± 0.03°
• γ: 90°
• Cell volume: 8234 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No