Information card for entry 1516505

Structure parameters

• Formula: C27 H22 Cl2 F6 N6 O2 P Ru
• Calculated formula: C27 H22 Cl2 F6 N6 O2 P Ru
• SMILES: c12ccccc1[N](=O)[Ru]13([N]2=O)([n]2ccccc2c2cccc[n]12)[n]1ccccc1c1cccc[n]31.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Trapping of the putative 1,2-dinitrosoarene intermediate of benzofuroxan tautomerization by coordination at ruthenium and exploration of its redox non-innocence
• Authors of publication: Chan, Siu-Chung; England, Jason; Wieghardt, Karl; Wong, Chun-Yuen
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 3883
• a: 13.5677 ± 0.0007 Å
• b: 14.3521 ± 0.0008 Å
• c: 15.4809 ± 0.0007 Å
• α: 90°
• β: 95.869 ± 0.005°
• γ: 90°
• Cell volume: 2998.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No