Information card for entry 7020954

Structure parameters

• Formula: C46 H60 Cl6 F9 N6 O9 Rh S3
• Calculated formula: C46 H60 Cl6 F9 N6 O9 Rh S3
• SMILES: [Rh]12([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)([n]1ccc(cc1c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C)([N]#CC)[N]#CC.ClCCl.ClCCl.ClCCl.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Direct coupling of nitriles and aniline to form the triazapentadiene species [upper bond 1 start]Rh(III){NH=C(R)N(Ph)C(R=N[upper bond 1 end]H}.
• Authors of publication: Bolaño, Tamara; Gunnoe, T. Brent; Sabat, Michal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 347 - 350
• a: 11.9286 ± 0.0004 Å
• b: 13.9649 ± 0.0004 Å
• c: 19.8273 ± 0.0006 Å
• α: 83.142 ± 0.001°
• β: 80.976 ± 0.001°
• γ: 67.371 ± 0.001°
• Cell volume: 3004.54 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.352
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No