Information card for entry 4132578

Structure parameters

• Formula: C28 H36 Cl8 N4 Ru
• Calculated formula: C28 H36 Cl8 N4 Ru
• SMILES: [Ru]123456([n]7c(ccc8c7nccc8)c7[n]1[nH]c(c7)C(C)(C)C)([cH]1[c]2([cH]3[cH]4[c]5([cH]61)C(C)C)C)Cl.ClCCl.ClCCl.ClCCl.[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: 15.255 ± 0.003 Å
• b: 13.69 ± 0.003 Å
• c: 16.939 ± 0.003 Å
• α: 90°
• β: 104.621 ± 0.004°
• γ: 90°
• Cell volume: 3423 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No