Information card for entry 4088013

Structure parameters

• Formula: C40 H69 Cl F3 N O3 P2 Ru S
• Calculated formula: C40 H69 Cl F3 N O3 P2 Ru S
• SMILES: [Ru](Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([N]#CC)#[C].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Ligand Sphere Conversions in Terminal Carbide Complexes
• Authors of publication: Morsing, Thorbjørn J.; Reinholdt, Anders; Sauer, Stephan P. A.; Bendix, Jesper
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 100
• a: 10.015 ± 0.0016 Å
• b: 14.317 ± 0.002 Å
• c: 15.83 ± 0.002 Å
• α: 81.185 ± 0.006°
• β: 86.493 ± 0.006°
• γ: 72.928 ± 0.006°
• Cell volume: 2143.8 ± 0.5 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No