Information card for entry 7111217

Structure parameters

• Common name: 02sw033
• Formula: C54 H58 Cl4 N5 P Ru
• Calculated formula: C54 H58 Cl4 N5 P Ru
• SMILES: C(C)(C)c1c(c(C(C)C)ccc1)N1C2N(C=C1)c1cccc3[n]1[Ru]=2(=C1N3C=CN1c1c(cccc1C(C)C)C(C)C)(Cl)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Stable N-functionalised ‘pincer’ bis carbene ligands and their ruthenium complexes; synthesis and catalytic studies
• Authors of publication: Danopoulos, Andreas A.; Winston, Scott; Motherwell, William B.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 1376
• a: 17.9597 ± 0.0005 Å
• b: 19.2091 ± 0.0006 Å
• c: 28.7358 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9913.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No