Information card for entry 4075734

Structure parameters

• Formula: C39 H39 F3 N O3 Rh S2
• Calculated formula: C39 H39 F3 N O3 Rh S2
• 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(N=C=S)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.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: 22.531 ± 0.003 Å
• b: 7.8443 ± 0.0016 Å
• c: 20.623 ± 0.003 Å
• α: 90°
• β: 90.929 ± 0.009°
• γ: 90°
• Cell volume: 3644.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No