Information card for entry 4078064

Structure parameters

• Formula: C39 H57 Ir N4 O5
• Calculated formula: C39 H57 Ir N4 O5
• SMILES: [Ir]12345(Oc6cc(C(n7nc(cc7C)C)n7nc(cc7C)C)ccc6O1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 8.7625 ± 0.0006 Å
• b: 12.9304 ± 0.001 Å
• c: 17.2848 ± 0.0013 Å
• α: 90.59 ± 0.006°
• β: 101.634 ± 0.006°
• γ: 95.57 ± 0.006°
• Cell volume: 1908.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No