Information card for entry 4071473

Structure parameters

• Common name: in_paper_7
• Formula: C21 H39 F3 N3 O3 Rh S
• Calculated formula: C21 H39 F3 N3 O3 Rh S
• SMILES: [Rh]12345([NH]6CC[N]2(C(C)C)CC[N]1(C(C)C)CC6)[CH]1=[CH]3CC[CH]5=[CH]4CC1.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Controlling the Coordination Mode of 1,4,7-Triazacyclononane Complexes of Rhodium and Iridium and Evaluating Their Behavior as Phenylacetylene Polymerization Catalysts
• Authors of publication: Gott, Andrew L.; McGowan, Patrick C.; Temple, Claire N.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 2852
• a: 9.533 ± 0.002 Å
• b: 10.886 ± 0.002 Å
• c: 23.252 ± 0.005 Å
• α: 90°
• β: 91.804 ± 0.001°
• γ: 90°
• Cell volume: 2411.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No