Information card for entry 4080075

Structure parameters

• Formula: C36 H30 F8 Ir2 N2 O2
• Calculated formula: C36 H30 F8 Ir2 N2 O2
• SMILES: [Ir]123456([Ir]789%10(C5=O)([c]5(C)[c]7([c]8(C)[c]9([c]%105C)C)C)(c5c(c(c(C#N)c(c5F)F)F)F)C6=O)([c]5([c]1(C)[c]2([c]3(C)[c]45C)C)C)c1c(c(c(C#N)c(c1F)F)F)F
• Title of publication: Photochemical Reaction of Cp*Ir(CO)2with C6F5X (X = CN, F): Formation of Diiridium(II) Complexes
• Authors of publication: Mak, Kar Hang Garvin; Chan, Pek Ke; Fan, Wai Yip; Ganguly, Rakesh; Leong, Weng Kee
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 1053
• a: 15.3032 ± 0.0007 Å
• b: 15.4255 ± 0.0007 Å
• c: 27.7438 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6549.2 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No