Information card for entry 7002704

Structure parameters

• Formula: C66 H54 F3 N2 O5 P3 Ru S
• Calculated formula: C66 H54 F3 N2 O5 P3 Ru S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ru]2345(/C=C(\C1=CNC(=O)NC1=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Ruthenium alkynyl, carbene and alkenyl complexes containing pendant uracil groups: an investigation into the formation of alkenyl-phosphonio complexes
• Authors of publication: Cowley, Michael J.; Lynam, Jason M.; Moneypenny, Robert S.; Whitwood, Adrian C.; Wilson, Alastair J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 43
• Pages of publication: 9529 - 9542
• a: 13.375 ± 0.002 Å
• b: 18.319 ± 0.003 Å
• c: 23.489 ± 0.004 Å
• α: 90°
• β: 101.392 ± 0.004°
• γ: 90°
• Cell volume: 5641.8 ± 1.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No