Information card for entry 4087914

Structure parameters

• Formula: C31 H35 Cl7 Ir N2 Sb
• Calculated formula: C31 H35 Cl7 Ir N2 Sb
• SMILES: N1(c2cc(c(C)cc2N(c2ccccc2)[Ir]23451([c]1([c]3([c]4([c]2(C)[c]51C)C)C)C)Cl)C)c1ccccc1.[Sb](Cl)(Cl)(Cl)[Cl-].ClCCl
• Title of publication: Redox Activity and Bond Activation in Iridium‒Diamidobenzene Complexes: A Combined Structural, (Spectro)electrochemical, and DFT Investigation
• Authors of publication: van der Meer, Margarethe; Manck, Sinja; Sobottka, Sebastian; Plebst, Sebastian; Sarkar, Biprajit
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 5393
• a: 10.991 ± 0.005 Å
• b: 12.773 ± 0.004 Å
• c: 13.783 ± 0.004 Å
• α: 87.63 ± 0.02°
• β: 68.02 ± 0.02°
• γ: 81.723 ± 0.017°
• Cell volume: 1775.5 ± 1.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No