Information card for entry 4082169

Structure parameters

• Formula: C47 H58 B2 Cl2 F8 Ir2 N2 P2
• Calculated formula: C47 H58 B2 Cl2 F8 Ir2 N2 P2
• SMILES: [Ir]12345(Cl)([P@@](CCC[P@]6([Ir]789%10(Cl)([n]%11c(C6)cccc%11)[c]6([c]%10([c]9([c]8([c]76C)C)C)C)C)c6ccccc6)(Cc6[n]1cccc6)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 9.34 ± 0.008 Å
• b: 10.711 ± 0.008 Å
• c: 25.647 ± 0.013 Å
• α: 91.729 ± 0.009°
• β: 97.689 ± 0.009°
• γ: 100.386 ± 0.008°
• Cell volume: 2497 ± 3 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: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No