Information card for entry 7027653

Structure parameters

• Formula: C51 H40 P2 Ru
• Calculated formula: C51 H40 P2 Ru
• SMILES: [Ru]1234(C#CC#Cc5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: An efficient synthesis of polyynyl and polyynediyl complexes of ruthenium(II) †
• Authors of publication: Bruce, Michael I.; Hall, Ben C.; Kelly, Brian D.; Low, Paul J.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 21
• Pages of publication: 3719
• a: 14.825 ± 0.003 Å
• b: 14.561 ± 0.003 Å
• c: 18.613 ± 0.004 Å
• α: 90°
• β: 100.446 ± 0.003°
• γ: 90°
• Cell volume: 3951.3 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections: 0.981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No