Information card for entry 7018274

Structure parameters

• Formula: C18 H14 F3 N4 O3 Rh S
• Calculated formula: C18 H14 F3 N4 O3 Rh S
• SMILES: [Rh]12([n]3ccccc3c3cccc([n]13)c1cccc[n]21)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Establishing the mechanism of Rh-catalysed activation of O(2) by H(2).
• Authors of publication: Inoki, Daisuke; Matsumoto, Takahiro; Hayashi, Hideki; Takashita, Keisuke; Nakai, Hidetaka; Ogo, Seiji
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4328 - 4334
• a: 6.83 ± 0.002 Å
• b: 12.518 ± 0.003 Å
• c: 12.608 ± 0.003 Å
• α: 112.088 ± 0.002°
• β: 99.879 ± 0.003°
• γ: 101.268 ± 0.001°
• Cell volume: 943.3 ± 0.4 ų
• Cell temperature: 123.2 K
• Ambient diffraction temperature: 123.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No