Information card for entry 4075732

Structure parameters

• Formula: C40 H44 F3 O4 Rh S
• Calculated formula: C40 H44 F3 O4 Rh S
• SMILES: [Rh]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([cH]5[c]6([c]7([cH]81)C(OCC)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.C(S(=O)(=O)[O-])(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: 9.2188 ± 0.0006 Å
• b: 19.319 ± 0.002 Å
• c: 21.339 ± 0.002 Å
• α: 90°
• β: 98.198 ± 0.006°
• γ: 90°
• Cell volume: 3761.6 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No