Information card for entry 4082171

Structure parameters

• Formula: C54 H66 B2 Cl20 F8 Ir2 N2 P2
• Calculated formula: C54 H66 B2 Cl20 F8 Ir2 N2 P2
• SMILES: C(C[P@]1(Cc2[n]([Ir]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)Cl)cccc2)c1ccccc1)CC[P@@]1(Cc2cccc[n]2[Ir]23451([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)Cl)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Configurational Isomerization of Dinuclear Iridium and Rhodium Complexes with a Series of NPPN Ligands, 2-PyCH2(Ph)P(CH2)nP(Ph)CH2-2-Py (Py = Pyridyl,n= 2‒4)
• Authors of publication: Nakajima, Takayuki; Fukushima, Yuki; Tsuji, Minori; Hamada, Naoko; Kure, Bunsho; Tanase, Tomoaki
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7470
• a: 10.88 ± 0.008 Å
• b: 11.869 ± 0.008 Å
• c: 16.319 ± 0.01 Å
• α: 84.006 ± 0.007°
• β: 81.107 ± 0.007°
• γ: 69.797 ± 0.006°
• Cell volume: 1951 ± 2 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No