Information card for entry 4072529

Structure parameters

• Formula: C26 H38 F3 Ir N O3 P S
• Calculated formula: C26 H38 F3 Ir N O3 P S
• SMILES: [Ir]1234([P](C5=C([N]1(C)C)Cc1c5cccc1)(C(C)C)C(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Cationic and Formally Zwitterionic Rhodium(I) and Iridium(I) Derivatives of a P,N-Substituted Indene: A Comparative Synthetic, Structural, and Catalytic Investigation
• Authors of publication: Cipot, Judy; McDonald, Robert; Ferguson, Michael J.; Schatte, Gabriele; Stradiotto, Mark
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 594
• a: 9.9608 ± 0.0006 Å
• b: 20.2706 ± 0.0012 Å
• c: 14.0988 ± 0.0009 Å
• α: 90°
• β: 103.575 ± 0.001°
• γ: 90°
• Cell volume: 2767.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No