Information card for entry 7036122

Structure parameters

• Formula: C14 H21 Cl2 N3 O2 Ru S2
• Calculated formula: C14 H21 Cl2 N3 O2 Ru S2
• SMILES: [Ru]1([S](=O)(C)C)([S](=O)(C)C)(Cl)(Cl)[n]2ccc(nc2c2[n]1cccc2)C
• 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: 8.275 ± 0.002 Å
• b: 9.618 ± 0.002 Å
• c: 12.681 ± 0.003 Å
• α: 82.67 ± 0.03°
• β: 73.04 ± 0.03°
• γ: 78.6 ± 0.03°
• Cell volume: 943.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No