Information card for entry 1516502

Structure parameters

• Formula: C12.5 H17.5 Cl2 N2.5 O3 Ru S3
• Calculated formula: C12.5 H17.5 Cl2 N2.5 O3 Ru S3
• SMILES: c12ccccc1[N](=O)[Ru]13(Cl)([N]2=O)[S]2CC[S]1CC[S]3CC2.CN(=O)=O.[Cl-]
• 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: 11.7724 ± 0.0002 Å
• b: 13.4968 ± 0.0003 Å
• c: 12.2285 ± 0.0003 Å
• α: 90°
• β: 110.968 ± 0.002°
• γ: 90°
• Cell volume: 1814.32 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No