Information card for entry 4078065

Structure parameters

• Formula: C31 H41 Ir N4 O2
• Calculated formula: C31 H41 Ir N4 O2
• SMILES: [Ir]12345(Oc6cc(C(n7nc(cc7)C(C)(C)C)n7nc(cc7)C(C)(C)C)ccc6O1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Mononuclear (O,O′ orN,N′) and Heterodinuclear (O,O′ andN,N′) Transition-Metal Complexes ofortho-Quinoid Bis(pyrazol-1-yl)methane Ligands
• Authors of publication: Blasberg, Florian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3213
• a: 10.4679 ± 0.0003 Å
• b: 21.7161 ± 0.0011 Å
• c: 26.6018 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6047.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No