Information card for entry 4067990

Structure parameters

• Formula: C21 H8 N2 O9 Ru3
• Calculated formula: C21 H8 N2 O9 Ru3
• SMILES: [C]123=[CH]4C=Cc5c1[n](c1c(cccc1)n5)[Ru]1(C#[O])(C#[O])(C#[O])[Ru]25(C#[O])(C#[O])(C#[O])[Ru]341([H]5)(C#[O])(C#[O])C#[O]
• Title of publication: Reaction of [Ru3(CO)12] with Phenazine: Synthesis of C-Metalated Derivatives That Formally Arise from a C‒H Oxidative Addition or a Long-Distance C-to-N Prototropy
• Authors of publication: Cabeza, Javier A.; García-Álvarez, Pablo; Pruneda, Vanessa
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 941
• a: 10.6002 ± 0.0006 Å
• b: 15.8393 ± 0.0005 Å
• c: 26.9465 ± 0.0012 Å
• α: 90°
• β: 93.51 ± 0.005°
• γ: 90°
• Cell volume: 4515.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1024
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No