Information card for entry 4083891

Structure parameters

• Formula: C62 H53 Cl P4 Ru
• Calculated formula: C62 H53 Cl P4 Ru
• SMILES: [Ru]12(Cl)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#Cc1ccc(cc1)C#C
• Title of publication: Combined Spectroscopic and Quantum Chemical Study of [trans-Ru(C\τb CC6H4R1-4)2(dppe)2]n+and [trans-Ru(C≡CC6H4R1-4)(C\τb CC6H4R2-4)(dppe)2]n+(n= 0, 1) Complexes: Interpretations beyond the Lowest Energy Conformer Paradigm
• Authors of publication: Marqués-González, Santiago; Parthey, Matthias; Yufit, Dmitry S.; Howard, Judith A. K.; Kaupp, Martin; Low, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4947
• a: 11.5037 ± 0.0007 Å
• b: 22.4968 ± 0.0008 Å
• c: 19.4374 ± 0.001 Å
• α: 90°
• β: 94.037 ± 0.006°
• γ: 90°
• Cell volume: 5017.8 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.047
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No