Information card for entry 4068388

Structure parameters

• Formula: C45 H70 I2 N5 O P2 Rh
• Calculated formula: C45 H70 I2 N5 O P2 Rh
• SMILES: [Rh]12(c3c(C[P]2(n2cccc2)n2cccc2)cccc3C[P]1(n1cccc1)n1cccc1)(I)(I)C.[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1
• Title of publication: Structure and Reactivity of Rhodium(I) Complexes Based on Electron-Withdrawing Pyrrolyl-PCP-Pincer Ligands
• Authors of publication: Kossoy, Elizaveta; Rybtchinski, Boris; Diskin-Posner, Yael; Shimon, Linda J. W.; Leitus, Gregory; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 523
• a: 13.2256 ± 0.0002 Å
• b: 15.7831 ± 0.0003 Å
• c: 13.3389 ± 0.0002 Å
• α: 90°
• β: 119.527 ± 0.0007°
• γ: 90°
• Cell volume: 2422.74 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No