Information card for entry 4338518

Structure parameters

• Formula: C61 H46 B Cl F24 N9 O5 P Ru
• Calculated formula: C61 H46 B Cl F24 N9 O5 P Ru
• SMILES: [Ru]12(Cl)([P]34OCC(CO3)(CO4)CC)([N]#CC)[n]3n(ccc3)C(n3[n]1ccc3)(n1[n]2ccc1)n1nccc1.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.o1cccc1.o1cccc1
• Title of publication: C-H Activation of Pyrazolyl Ligands by Ru(II).
• Authors of publication: Joslin, Evan E.; Quillian, Brandon; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Myers, William H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 6270 - 6279
• a: 11.5204 ± 0.0002 Å
• b: 35.9819 ± 0.0007 Å
• c: 16.6646 ± 0.0003 Å
• α: 90°
• β: 99.818 ± 0.001°
• γ: 90°
• Cell volume: 6806.7 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.415
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No