Information card for entry 4071471

Structure parameters

• Common name: in_paper_2
• Formula: C22 H42 Cl2 Ir N3
• Calculated formula: C22 H42 Cl2 Ir N3
• SMILES: [Ir]1234(Cl)(Cl)([NH]5CCN(CCN(CC5)C(C)C)C(C)C)[c]5([c]2([c]3([c]4([c]15C)C)C)C)C
• 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: 13.539 ± 0.00001 Å
• b: 23.098 ± 0.00001 Å
• c: 32.279 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10094.4 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No