Information card for entry 7022907

Structure parameters

• Formula: C41 H38 B Cl F4 Fe N6 P Rh
• Calculated formula: C41 H38 B Cl F4 Fe N6 P Rh
• SMILES: [Rh]123(Cl)([P]([c]45[Fe]6789%10%11%12([c]%132[c]6([cH]7[cH]8[cH]9%13)CN2C=3N(C=C2)C)[cH]4[cH]%10[cH]%11[cH]5%12)(c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1cccc2.N#CC.N#CC.[B](F)(F)(F)[F-]
• Title of publication: Oxidation-promoted activation of a ferrocene C-H bond by a rhodium complex.
• Authors of publication: Labande, Agnès; Debono, Nathalie; Sournia-Saquet, Alix; Daran, Jean-Claude; Poli, Rinaldo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 6531 - 6537
• a: 10.9788 ± 0.0003 Å
• b: 13.0213 ± 0.0004 Å
• c: 15.2286 ± 0.0004 Å
• α: 109.575 ± 0.002°
• β: 90.802 ± 0.002°
• γ: 110.176 ± 0.002°
• Cell volume: 1904.59 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No