Information card for entry 1517525

Structure parameters

• Formula: C27 H22 F12 N6 O3 P2 Ru
• Calculated formula: C27 H22 F12 N6 O3 P2 Ru
• SMILES: c12c(cc(cc1)OC)[N](=O)[Ru]13([N]2=O)([n]2ccccc2c2cccc[n]12)[n]1ccccc1c1cccc[n]31.[P](F)(F)(F)(F)(F)[F-].[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: 14.059 ± 0.0002 Å
• b: 14.2401 ± 0.0002 Å
• c: 15.4559 ± 0.0002 Å
• α: 90°
• β: 91.983 ± 0.001°
• γ: 90°
• Cell volume: 3092.44 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 1516504
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No