Information card for entry 7041535

Structure parameters

• Formula: C60 H48 Cl2 P2 Ru
• Calculated formula: C60 H48 Cl2 P2 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#CC(=C(c5ccccc5)c5ccccc5)C#C)[cH]5[cH]1[cH]2[cH]3[cH]45.ClCCl
• Title of publication: Sandwich and half-sandwich metal complexes derived from cross-conjugated 3-methylene-penta-1,4-diynes.
• Authors of publication: Vincent, Kevin B.; Gluyas, Josef B. G.; Zeng, Qiang; Yufit, Dmitry S.; Howard, Judith A. K.; Hartl, František; Low, Paul J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 5522 - 5531
• a: 10.4352 ± 0.0006 Å
• b: 24.6836 ± 0.0013 Å
• c: 18.6025 ± 0.001 Å
• α: 90°
• β: 98.39 ± 0.001°
• γ: 90°
• Cell volume: 4740.3 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No