Information card for entry 4334440

Structure parameters

• Formula: C35 H35 N13 Na O4 P Ru S
• Calculated formula: C35 H35 N13 Na O4 P Ru S
• SMILES: C12(n3ccc[n]3[Ru]3([n]4cccn14)([n]1cccn21)([n]1c(c2nnnn32)cnn1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)[O-].CCOCC.[Na+]
• Title of publication: 1,3-Dipolar Cycloadditions of Ruthenium(II) Azido Complexes with Alkynes and Nitriles
• Authors of publication: Sara Miguel-Fernández; Sara Martínez de Salinas; Josefina Díez; M. Pilar Gamasa; Elena Lastra
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4293 - 4302
• a: 10.5803 ± 0.0002 Å
• b: 29.3713 ± 0.0003 Å
• c: 12.386 ± 0.0001 Å
• α: 90°
• β: 93.596 ± 0.001°
• γ: 90°
• Cell volume: 3841.46 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No