Information card for entry 7036125

Structure parameters

• Chemical name: trans,cis‒[RuCl2(CO)2(cppH-Np)]
• Formula: C12 H9 Cl2 N3 O5 Ru
• Calculated formula: C12 H9 Cl2 N3 O5 Ru
• SMILES: [Ru]1(Cl)(Cl)(C#[O])(C#[O])[n]2ccc(C(=O)O)nc2c2cccc[n]12.O
• Title of publication: (15)N NMR spectroscopy unambiguously establishes the coordination mode of the diimine linker 2-(2'-pyridyl)pyrimidine-4-carboxylic acid (cppH) in Ru(ii) complexes.
• Authors of publication: Battistin, Federica; Balducci, Gabriele; Demitri, Nicola; Iengo, Elisabetta; Milani, Barbara; Alessio, Enzo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15671 - 15682
• a: 13.418 ± 0.001 Å
• b: 8.254 ± 0.003 Å
• c: 15.226 ± 0.0016 Å
• α: 90°
• β: 111.383 ± 0.003°
• γ: 90°
• Cell volume: 1570.2 ± 0.6 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No