Information card for entry 4087913

Structure parameters

• Formula: C31 H35 Cl2 Ir N2
• Calculated formula: C31 H35 Cl2 Ir N2
• SMILES: [Ir]12345(N(c6c(N1c1ccccc1)cc(c(c6)C)C)c1ccccc1)[c]1([c]2([c]3([c]4(C)[c]51C)C)C)C.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: 14.805 ± 0.003 Å
• b: 10.047 ± 0.002 Å
• c: 19.517 ± 0.004 Å
• α: 90°
• β: 105.926 ± 0.007°
• γ: 90°
• Cell volume: 2791.6 ± 1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No