Information card for entry 4064106

Structure parameters

• Formula: C29 H16 Cl2 N4 O18 Ru6
• Calculated formula: C29 H16 Cl2 N4 O18 Ru6
• SMILES: C12[N]3(C=C[C@H]([C@@H]4C=CN(C56[N]74[Ru]46(C#[O])(C#[O])(C#[O])[Ru]65(C#[O])(C#[O])(C#[O])[H][Ru]746(C#[O])(C#[O])C#[O])C)N1C)[Ru]14(C#[O])(C#[O])(C#[O])[H][Ru]34(C#[O])(C#[O])(C#[O])[Ru]=21(C#[O])(C#[O])C#[O].C(Cl)Cl
• Title of publication: Reactivity of Cationic Triruthenium Carbonyl Clusters: From Pyrimidinium Ligands to N-Heterocyclic Carbenes
• Authors of publication: Cabeza, Javier A.; del Río, Ignacio; Pérez-Carreño, Enrique; Pruneda, Vanessa
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1148
• a: 9.9402 ± 0.0004 Å
• b: 16.8374 ± 0.0008 Å
• c: 12.8337 ± 0.0006 Å
• α: 90°
• β: 96.81 ± 0.004°
• γ: 90°
• Cell volume: 2132.79 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No