Information card for entry 1517527

Structure parameters

• Formula: C28 H24 Cl2 F6 N6 O3 P Ru
• Calculated formula: C28 H24 Cl2 F6 N6 O3 P Ru
• SMILES: c12c(cc(cc1)OC)[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: 14.1173 ± 0.0002 Å
• b: 15.5837 ± 0.0002 Å
• c: 28.1669 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6196.71 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 1516506
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No