Information card for entry 4305477

Structure parameters

• Formula: C58 H47 F5 N O2 P2 Rh S
• Calculated formula: C58 H47 F5 N O2 P2 Rh S
• SMILES: [Rh]1(C#[N]c2c(cccc2C)C)(Sc2c(F)c(F)c(F)c(F)c2F)(OO1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Influence of Ligand Polarizability on the Reversible Binding of O2 by trans-[Rh(X)(XNC)(PPh3)2] (X = Cl, Br, SC6F5, C2Ph; XNC = Xylyl Isocyanide). Structures and a Kinetic Study
• Authors of publication: Laurence Carlton; Lebohang V. Mokoena; Manuel A. Fernandes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8696 - 8703
• a: 12.9718 ± 0.0016 Å
• b: 14.3791 ± 0.0015 Å
• c: 26.873 ± 0.003 Å
• α: 90°
• β: 91.497 ± 0.004°
• γ: 90°
• Cell volume: 5010.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No