Information card for entry 4071477

Structure parameters

• Common name: in_paper_11
• Formula: C28 H51 Cl2 Ir2 N3
• Calculated formula: C28 H51 Cl2 Ir2 N3
• SMILES: [Ir]12345([N]6(CC[NH]1CC[N]2(C(C)C)CC6)C(C)C)[CH]1CC[CH]5=[CH]4CC[CH]3=1.Cl[Ir]123(Cl)[CH]4CC[CH]3=[CH]2CC[CH]1=4
• 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: 8.5172 ± 0.0007 Å
• b: 19.806 ± 0.002 Å
• c: 17.3502 ± 0.0018 Å
• α: 90°
• β: 90.554 ± 0.006°
• γ: 90°
• Cell volume: 2926.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No