Information card for entry 4081173

Structure parameters

• Formula: C37 H42 N4 Ru
• Calculated formula: C37 H42 N4 Ru
• SMILES: [Ru]1234(N=C=Nc5c(cccc5C)C)(C#[N]c5c(cccc5C)C)(C#[N]c5c(cccc5C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: A Sandwich Zwitterionic Ruthenium Complex Bearing a Cyanamido Group
• Authors of publication: Li, Junfei; Kuai, Wenying; Liu, Weiping; Zheng, Wenjun
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4050
• a: 12.466 ± 0.001 Å
• b: 13.835 ± 0.001 Å
• c: 18.8667 ± 0.0014 Å
• α: 90°
• β: 92.712 ± 0.001°
• γ: 90°
• Cell volume: 3250.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No