Information card for entry 7024789

Structure parameters

• Formula: C41 H34 N7 O2 P Ru
• Calculated formula: C41 H34 N7 O2 P Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)(C(=C(C#N)c6[n]1nnn6C(OC)COC)C(=C(C#N)C#N)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 12.3947 ± 0.0002 Å
• b: 17.7047 ± 0.0003 Å
• c: 17.1249 ± 0.0003 Å
• α: 90°
• β: 97.322 ± 0.002°
• γ: 90°
• Cell volume: 3727.32 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No