Information card for entry 4075731

Structure parameters

• Formula: C39 H42 F3 O4 Rh S
• Calculated formula: C39 H42 F3 O4 Rh S
• SMILES: [Rh]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([cH]5[c]6([c]7([cH]81)C(OCCCC)c1ccccc1)c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Preparation of Novel Rhodonocenium Complexes via [2 + 2 + 1] Cyclotrimerization of Terminal Aryl Alkynes
• Authors of publication: Han, Won Seok; Lee, Soon W.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 997
• a: 13.277 ± 0.002 Å
• b: 20.202 ± 0.004 Å
• c: 15.13 ± 0.004 Å
• α: 90°
• β: 113.195 ± 0.017°
• γ: 90°
• Cell volume: 3730.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2435
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2514
• Weighted residual factors for all reflections included in the refinement: 0.3383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No