Information card for entry 4132581

Structure parameters

• Formula: C22 H29 Cl2 N3 Ru
• Calculated formula: C22 H29 Cl2 N3 Ru
• SMILES: [Ru]123456(Cl)([cH]7[c]2([cH]1[cH]5[c]3([cH]47)C(C)C)C)[n]1[nH]c(cc1c1[n]6cccc1)C(C)(C)C.[Cl-]
• Title of publication: Double Dehydrogenation of Primary Amines to Nitriles by a Ruthenium Complex Featuring Pyrazole Functionality.
• Authors of publication: Dutta, Indranil; Yadav, Sudhir; Sarbajna, Abir; De, Subhabrata; Hölscher, Markus; Leitner, Walter; Bera, Jitendra K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8662 - 8666
• a: 19.27 ± 0.002 Å
• b: 9.9659 ± 0.0012 Å
• c: 11.8072 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2267.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No