Information card for entry 7040439

Structure parameters

• Formula: C29 H42 Cl2 N4 O14 Ru3
• Calculated formula: C29 H42 Cl2 N4 O14 Ru3
• SMILES: C(#[O])[Ru]1234[O]5[Ru]6([n]7ccc(cc7)N(C)C)([O]=C(C)O[Ru]5([n]5ccc(cc5)N(C)C)([O]=C(C)O1)(OC(C)=[O]2)[O]=C(C)O6)([O]=C(C)O3)OC(C)=[O]4.C(CCl)Cl
• Title of publication: Revisiting oxo-centered carbonyl-triruthenium clusters: investigating CO photorelease and some spectroscopic and electrochemical correlations.
• Authors of publication: Moreira, Mariete B.; Da Silva, Camila F. N.; Pesci, Rafaela B. P.; Deflon, Victor M.; Nikolaou, Sofia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 16799 - 16809
• a: 13.3193 ± 0.0004 Å
• b: 22.2592 ± 0.0008 Å
• c: 14.4161 ± 0.0005 Å
• α: 90°
• β: 111.062 ± 0.001°
• γ: 90°
• Cell volume: 3988.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No