Information card for entry 7128887

Structure parameters

• Formula: C23 H24 Cl2 N2 O Ru S2
• Calculated formula: C23 H24 Cl2 N2 O Ru S2
• SMILES: [Ru]123(Cl)([S](c4c(N2c2c(N3c3c([S]1C)cccc3)cccc2)cccc4)C)Cl.O=C(C)C
• Title of publication: Synthesis and reactivity of NHC-coordinated phosphinidene oxide.
• Authors of publication: Dhara, Debabrata; Pal, Pradeep Kumar; Dolai, Ramapada; Chrysochos, Nicolas; Rawat, Hemant; Elvers, Benedict J.; Krummenacher, Ivo; Braunschweig, Holger; Schulzke, Carola; Chandrasekhar, Vadapalli; Priyakumar, U. Deva; Jana, Anukul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 75
• Pages of publication: 9546 - 9549
• a: 9.5459 ± 0.0014 Å
• b: 11.7033 ± 0.0017 Å
• c: 12.1756 ± 0.0017 Å
• α: 70.756 ± 0.005°
• β: 84.677 ± 0.005°
• γ: 67.243 ± 0.005°
• Cell volume: 1183.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.0747
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No