Information card for entry 4314578

Structure parameters

• Formula: C54 H50 B F N6 Ru
• Calculated formula: C54 H50 B F N6 Ru
• SMILES: [Ru]123([n]4ccccc4c4c3cc([B](F)(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)cc4)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.n1ccccc1
• Title of publication: Cyanide Anion Binding by a Triarylborane at the Outer Rim of a Cyclometalated Ruthenium(II) Cationic Complex
• Authors of publication: Casey R. Wade; François P. Gabbaï
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 714 - 720
• a: 14.003 ± 0.004 Å
• b: 23.236 ± 0.005 Å
• c: 16.816 ± 0.004 Å
• α: 90°
• β: 126.8 ± 0.015°
• γ: 90°
• Cell volume: 4381 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No