Information card for entry 4311646

Structure parameters

• Formula: C38 H34 F12 N6 P2 Ru
• Calculated formula: C38 H34 F12 N6 P2 Ru
• SMILES: [Ru]12([n]3ccccc3c3[n]1cccc3)([n]1ccccc1c1[n]2cccc1)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Characterization, and Photochemical and Computational Investigations of Ru(II) Heterocyclic Complexes Containing 2,6-dimethylphenylisocyanide (CNx) Ligand
• Authors of publication: John M. Villegas; Stanislav R. Stoyanov; Wei Huang; Loranelle L. Lockyear; Joseph H. Reibenspies; D. Paul Rillema
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6383 - 6396
• a: 22.747 ± 0.004 Å
• b: 8.9247 ± 0.0015 Å
• c: 20.813 ± 0.003 Å
• α: 89.974 ± 0.003°
• β: 109.997 ± 0.002°
• γ: 89.691 ± 0.003°
• Cell volume: 3970.4 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0995
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No