Information card for entry 7048005

Structure parameters

• Chemical name: Carbonyl(chloro)iodo[4-(4-nitrophenyl)butadiynyl]bis(triphenylphosphine)iridium(III)
• Formula: C54 H42 Cl I Ir N O3 P2
• Calculated formula: C54 H42 Cl I Ir N O3 P2
• Title of publication: Selective synthesis of iridium(iii) end-capped polyynes by oxidative addition of 1-iodopolyynes to Vaska's complex.
• Authors of publication: Pigulski, Bartłomiej; Jarszak, Agata; Szafert, Sławomir
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 17046 - 17054
• a: 10.424 ± 0.003 Å
• b: 14.82 ± 0.005 Å
• c: 30.152 ± 0.009 Å
• α: 90°
• β: 94.81 ± 0.03°
• γ: 90°
• Cell volume: 4642 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1792
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.764
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No