Information card for entry 4109915

Structure parameters

• Formula: C53 H78 B N3 Os P2
• Calculated formula: C53 H78 B N3 Os P2
• SMILES: [OsH]([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)([N]#CC)([N]#CC)c1[nH+]c(ccc1)CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Understanding the Formation of N-H Tautomers from α-Substituted Pyridines: Tautomerization of 2-Ethylpyridine Promoted by Osmium
• Authors of publication: María L. Buil; Miguel A. Esteruelas; Karin Garcés; Montserrat Oliván; Enrique Oñate
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10998 - 10999
• a: 14.752 ± 0.002 Å
• b: 12.051 ± 0.002 Å
• c: 29.708 ± 0.005 Å
• α: 90°
• β: 95.005 ± 0.003°
• γ: 90°
• Cell volume: 5261.2 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No