Information card for entry 4077856

Structure parameters

• Formula: C40 H32 Cl2 N4 P2 Ru
• Calculated formula: C40 H32 Cl2 N4 P2 Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C(=C(C#N)C#N)C=C(C#N)C#N)[cH]1[cH]2[cH]3[cH]5[cH]41.ClCCl
• Title of publication: Substitution of Tetracyanoethene by Ethynyl‒Metal Complexes Gives Tricyanovinylethynyl (Tricyanobutenynyl) Derivatives: Syntheses, Protonation, and Addition of Metal‒Ligand Fragments
• Authors of publication: Bruce, Michael I.; Fox, Mark A.; Low, Paul J.; Nicholson, Brian K.; Parker, Christian R.; Patalinghug, Wyona C.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2639
• a: 11.7459 ± 0.0005 Å
• b: 11.9723 ± 0.0005 Å
• c: 13.2917 ± 0.0006 Å
• α: 82.087 ± 0.004°
• β: 89.623 ± 0.004°
• γ: 75.665 ± 0.004°
• Cell volume: 1792.97 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No