Information card for entry 7024784

Structure parameters

• Formula: C78 H60 N7 P3 Ru2
• Calculated formula: C78 H60 N7 P3 Ru2
• SMILES: [Ru]12345(C(=C(C#N)c6n1n[n]([Ru]1789([P](c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)([P](c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)[cH]%10[cH]1[cH]7[cH]8[cH]9%10)n6)C(=C(C#N)C#N)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]4[cH]3[cH]21
• Title of publication: Some reactions of an eta3-tetracyanobutadienyl-ruthenium complex.
• Authors of publication: Bruce, Michael I.; Fox, Mark A.; Low, Paul J.; Skelton, Brian W.; Zaitseva, Natasha N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 15
• Pages of publication: 3759 - 3770
• a: 12.6767 ± 0.0004 Å
• b: 15.6939 ± 0.0005 Å
• c: 18.7018 ± 0.0007 Å
• α: 102.871 ± 0.003°
• β: 104.493 ± 0.003°
• γ: 90.705 ± 0.003°
• Cell volume: 3502.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No