Information card for entry 4336242

Structure parameters

• Formula: C36 H31 B Cl F4 N2 O2 P Ru S
• Calculated formula: C36 H31 B Cl F4 N2 O2 P Ru S
• SMILES: [Ru]12(Cl)([S](c3c([N]2=Cc2[n]1c1ccccc1cc2)cccc3)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[B](F)(F)(F)[F-].O
• Title of publication: Photoactivity of Mono- and Dicarbonyl Complexes of Ruthenium(II) Bearing an N,N,S-Donor Ligand: Role of Ancillary Ligands on the Capacity of CO Photorelease
• Authors of publication: Margarita A. Gonzalez; Samantha J. Carrington; Indranil Chakraborty; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11320 - 11331
• a: 9.824 ± 0.002 Å
• b: 15.179 ± 0.003 Å
• c: 23.333 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3479.4 ± 1.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 10
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No