Information card for entry 7027652

Structure parameters

• Formula: C70 H62 N4 P2 Ru
• Calculated formula: C70 H62 N4 P2 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#CC(=C(C#N)C#N)C(=C(C#N)C#N)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.CCCCCC.c1(C)ccccc1
• 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: 26.078 ± 0.003 Å
• b: 12.559 ± 0.0012 Å
• c: 37.015 ± 0.004 Å
• α: 90°
• β: 110.218 ± 0.002°
• γ: 90°
• Cell volume: 11376 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections: 2.13
• Goodness-of-fit parameter for all reflections included in the refinement: 2.496
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No