Information card for entry 4507139

Structure parameters

• Formula: C35 H44 Cl3 F3 N2 O3 Ru S
• Calculated formula: C35 H44 Cl3 F3 N2 O3 Ru S
• SMILES: [Ru]123456([N](c7c(C)cccc7C)=C(C)C=C(C)N1c1c(C)cccc1C)[c]1([c]2([c]3([c]4([c]5([c]61C)C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl
• Title of publication: Application of β-Diketiminato Arene-Substituted Ru(II) Complexes in Highly Efficient H2Dehydrocoupling of Amine Boranes
• Authors of publication: Schreiber, Dominique F.; O’Connor, Crystal; Grave, Christian; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 2505
• a: 13.3963 ± 0.0004 Å
• b: 12.4531 ± 0.0003 Å
• c: 23.0725 ± 0.0006 Å
• α: 90°
• β: 106.164 ± 0.003°
• γ: 90°
• Cell volume: 3696.92 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No