Information card for entry 4067992

Structure parameters

• Formula: C33 H22 N2 O15 Ru6
• Calculated formula: C33 H22 N2 O15 Ru6
• SMILES: [C]1234=[CH]5[CH]6=[CH]7[C]89=[C]%101[N]1(c%11c(cccc%11)N8)[Ru]8%11%12(C#[O])(C#[O])C(=O)[Ru]%13%14%1518(C#[O])C(=O)[Ru]18%15(C#[O])(C#[O])C(=O)[Ru]35679%10%148(C#[O])[Ru]32%11%131(C#[O])(C#[O])C(=O)[Ru]4%123(C#[O])(C#[O])C#[O].CCCCCC
• 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: 9.4598 ± 0.0001 Å
• b: 14.672 ± 0.0001 Å
• c: 27.4455 ± 0.0002 Å
• α: 90°
• β: 97.234 ± 0.001°
• γ: 90°
• Cell volume: 3778.95 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0507
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No