Information card for entry 7027654

Structure parameters

• Formula: C94 H86 O2 P4 Ru2
• Calculated formula: C94 H86 O2 P4 Ru2
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[cH]1[cH]2[cH]3[cH]45)C#CC#C[Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.O1CCCC1.O1CCCC1
• 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: 23.514 ± 0.01 Å
• b: 14.71 ± 0.009 Å
• c: 25.874 ± 0.009 Å
• α: 90°
• β: 118.11 ± 0.03°
• γ: 90°
• Cell volume: 7894 ± 7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.15
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for all reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections: 2.135
• Goodness-of-fit parameter for all reflections included in the refinement: 2.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No