Information card for entry 4071475

Structure parameters

• Common name: in_paper_9
• Formula: C20 H39 F6 Ir N3 Sb
• Calculated formula: C20 H39 F6 Ir N3 Sb
• SMILES: [Ir]12345([NH]6CC[N]2(CC[N]1(C(C)C)CC6)C(C)C)[CH]1=[CH]4CC[CH]3=[CH]5CC1.[Sb](F)(F)(F)(F)(F)[F-]
• 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: 9.532 ± 0.0001 Å
• b: 10.833 ± 0.0001 Å
• c: 23.082 ± 0.0004 Å
• α: 90°
• β: 91.304 ± 0.001°
• γ: 90°
• Cell volume: 2382.83 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No