Information card for entry 4078721

Structure parameters

• Formula: C87 H69 N5 P2 Ru2
• Calculated formula: C87 H69 N5 P2 Ru2
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#[N][Ru]56789%10(C(=CC(=C(C#N)C#N)[C]5(c5ccccc5)=[C]6(C#N)C#N)c5ccccc5)[cH]5[cH]%10[cH]9[cH]8[cH]75)[cH]5[cH]1[cH]2[cH]3[cH]45.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: A Ruthenated [3]Dendralene from Phenylethyne and an η3-Butadienyl‒Ruthenium Complex
• Authors of publication: Bruce, Michael I.; Skelton, Brian W.; Zaitseva, Natasha N.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5034
• a: 14.029 ± 0.002 Å
• b: 20.6924 ± 0.0017 Å
• c: 24.0829 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6991.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No