Information card for entry 4346144

Structure parameters

• Common name: in manuscript 4cBr
• Formula: C30 H41 Br3 Cl2 N5 P Ru
• Calculated formula: C30 H41 Br3 Cl2 N5 P Ru
• SMILES: [Ru]1(Cl)(Cl)([P](N2C=1N(C=C2)C(C)(C)C)(C(C)(C)C)C(C)(C)C)([n]1cc(ccc1)Br)[n]1cc(ccc1)Br.n1cc(ccc1)Br
• Title of publication: Bulky N-Phosphino-Functionalized N-Heterocyclic Carbene Ligands: Synthesis, Ruthenium Coordination Chemistry, and Ruthenium Alkylidene Complexes for Olefin Metathesis.
• Authors of publication: Brown, Christopher C.; Rominger, Frank; Limbach, Michael; Hofmann, Peter
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 21
• Pages of publication: 10126 - 10140
• a: 8.987 ± 0.002 Å
• b: 13.992 ± 0.003 Å
• c: 14.689 ± 0.003 Å
• α: 82.541 ± 0.004°
• β: 86.686 ± 0.004°
• γ: 75.254 ± 0.004°
• Cell volume: 1770.5 ± 0.7 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No