Information card for entry 4101289

Structure parameters

• Formula: C21 H33 B N6 P2 Ru
• Calculated formula: C21 H33 B N6 P2 Ru
• SMILES: [Ru]12([P](C)(C)C)([P](C)(C)C)([n]3[n](ccc3)[BH]([n]3[n]1ccc3)[n]1[n]2ccc1)c1ccccc1
• Title of publication: Hydrogen-deuterium exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and deuterated arene solvents: evidence for metal-mediated processes.
• Authors of publication: Feng, Yuee; Lail, Marty; Foley, Nicholas A; Gunnoe, T Brent; Barakat, Khaldoon A; Cundari, Thomas R; Petersen, Jeffrey L
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 24
• Pages of publication: 7982 - 7994
• a: 10.4395 ± 0.0005 Å
• b: 16.5658 ± 0.0009 Å
• c: 14.5617 ± 0.0008 Å
• α: 90°
• β: 91.616 ± 0.001°
• γ: 90°
• Cell volume: 2517.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No