Information card for entry 4071731

Structure parameters

• Formula: C41 H47 N P2 Ru
• Calculated formula: C41 H47 N P2 Ru
• SMILES: [Ru]1234([P](C5CCCCC5)C5CCCCC5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[cH]1[cH]2[c]13cccc[c]451)CC#N
• Title of publication: Ruthenated Acetonitrile: Unusual Brønsted Acidity of a Polar “Aprotic” Solvent
• Authors of publication: Derrah, Eric J.; Giesbrecht, Karina E.; McDonald, Robert; Rosenberg, Lisa
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5025
• a: 12.3804 ± 0.0009 Å
• b: 15.0022 ± 0.0011 Å
• c: 18.9812 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3525.4 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No