Information card for entry 4078063

Structure parameters

• Formula: C87 H83 Ir2 N15 O4 Tl2
• Calculated formula: C87 H83 Ir2 N15 O4 Tl2
• SMILES: [Tl]1[O]2[Ir]34(Oc5cc(C(n6nc(cc6C)C)n6[n]([Tl][n]7n(C(n8nc(cc8C)C)c8cc9O[Ir]%10%11([O]1c9cc8)([n]1c(cccc1)c1c%10cccc1)[n]1c(cccc1)c1c%11cccc1)c(cc7C)C)c(cc6C)C)ccc25)([n]1c(cccc1)c1c3cccc1)[n]1c(cccc1)c1c4cccc1.N#CCC.N#CCC.N#CCC
• 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: 14.2553 ± 0.0006 Å
• b: 17.3216 ± 0.0007 Å
• c: 17.9782 ± 0.0008 Å
• α: 101.431 ± 0.004°
• β: 102.004 ± 0.003°
• γ: 91.638 ± 0.003°
• Cell volume: 4244.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0976
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.754
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No