Information card for entry 1516503

Structure parameters

• Formula: C13 H18 Cl2 N2 O7 Ru S3
• Calculated formula: C13 H18 Cl2 N2 O7 Ru S3
• SMILES: c12c(cc(cc1)OC)[N](=O)[Ru]13(Cl)([N]2=O)[S]2CC[S]1CC[S]3CC2.Cl(=O)(=O)(=O)[O-]
• 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: 16.4668 ± 0.0003 Å
• b: 19.6645 ± 0.0003 Å
• c: 12.6551 ± 0.0003 Å
• α: 90°
• β: 106.281 ± 0.002°
• γ: 90°
• Cell volume: 3933.53 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No