Information card for entry 7042255

Structure parameters

• Formula: C33 H24 B F10 N6 O P Ru
• Calculated formula: C33 H24 B F10 N6 O P Ru
• SMILES: c1cccc2c3ccc4c(Cc5c(cccc5)N4)[n]3[Ru]34(C#[O])([n]5c(c6cccc(c7cccc[n]47)[n]36)cccc5)[n]12.[P](F)(F)(F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Base assisted C-C coupling between carbonyl and polypyridyl ligands in a Ru-NADH-type carbonyl complex.
• Authors of publication: Ghosh, Debashis; Fukushima, Takashi; Kobayashi, Katsuaki; Sen, Susan; Kitagawa, Susumu; Kato, Tatsuhisa; Tanaka, Koji
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4373 - 4381
• a: 16.9299 ± 0.0004 Å
• b: 16.5148 ± 0.0003 Å
• c: 11.382 ± 0.0003 Å
• α: 90°
• β: 100.74 ± 0.002°
• γ: 90°
• Cell volume: 3126.59 ± 0.13 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No