Information card for entry 3500010

Structure parameters

• Formula: C12 H25 Cl4 N8 O8.5 Ru
• Calculated formula: C12 H25 Cl4 N8 O8.5 Ru
• SMILES: Cc1[nH]c2n(c(=O)c1)nc[n]2[Ru]([n]1cnn2c1[nH]c(C)cc2=O)(Cl)(Cl)(Cl)Cl.O.O.O.O.O.O.O
• Title of publication: Ru(IV) complex with 5-methyl-7-oxo(4H)-1,2,4-triazolo-[1,5-a]-pyrimidine
• Authors of publication: Carlos Sánchez; Juan M. Salas; Miguel Quirós; M. Purificación Sánchez
• Journal of publication: Personal communication to COD
• Year of publication: 2012
• a: 9.6031 ± 0.0005 Å
• b: 26.6153 ± 0.0015 Å
• c: 9.8157 ± 0.0006 Å
• α: 90°
• β: 92.812 ± 0.001°
• γ: 90°
• Cell volume: 2505.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2232
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes