Information card for entry 4071472

Structure parameters

• Common name: in_paper_6
• Formula: C21 H41 Cl3 Ir N3
• Calculated formula: C21 H41 Cl3 Ir N3
• SMILES: [Ir]123(Cl)([NH]4CCN(CCN(CC4)C(C)C)C(C)C)[CH]4CC[CH]1=[CH]2CC[CH]3=4.ClCCl
• 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: 9.465 ± 0.0001 Å
• b: 10.886 ± 0.0001 Å
• c: 14.286 ± 0.0002 Å
• α: 70.589 ± 0.001°
• β: 81.301 ± 0.001°
• γ: 65.269 ± 0.001°
• Cell volume: 1260.84 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1457
• 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