Information card for entry 4088462

Structure parameters

• Formula: C53 H79 Cl Ir N P2
• Calculated formula: C53 H79 Cl Ir N P2
• SMILES: [Ir]12([P](=Cc3[n]2c(C=[P]1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)ccc3)c1c2c(cc3c1C(CC3(CC)CC)(CC)CC)C(CC2(CC)CC)(CC)CC)Cl
• Title of publication: Unsymmetrical PNP-Pincer Type Phosphaalkene Ligands Protected by a Fused-Ring Bulky Eind Group: Synthesis and Applications to Rh(I) and Ir(I) Complexes
• Authors of publication: Taguchi, Hiro-omi; Sasaki, Daichi; Takeuchi, Katsuhiko; Tsujimoto, Shota; Matsuo, Tsukasa; Tanaka, Hiromasa; Yoshizawa, Kazunari; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1526
• a: 14.9689 ± 0.0018 Å
• b: 16.995 ± 0.002 Å
• c: 19.372 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4928.2 ± 1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0211
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No