Information card for entry 1557629

Structure parameters

• Common name: [Ir(cyclam)(coei)](CF3SO3)2
• Formula: C20 H33 F6 Ir N4 O6 S2
• Calculated formula: C20 F6 Ir N4 O6 S2
• SMILES: [Ir]12345([NH]6CC[NH]1CCC[NH]2CC[NH]3CCC6)C1CC[CH]4=[CH]5CCC1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Iridium Complexes of Macrocyclic Tetraamine Ligands. Preparation, Characterization and Crystal Structure of a Macrocyclic Iridium(III) Complex Coordinated with the 4-Cycloocten-1-yl Anion
• Authors of publication: Monsted, L.; Monsted, O.; Schaffer, S.; Simonsen, K.; Sotofte, I.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 973 - 978
• a: 9.227 ± 0.004 Å
• b: 24.838 ± 0.006 Å
• c: 12.537 ± 0.003 Å
• α: 90°
• β: 107.59 ± 0.03°
• γ: 90°
• Cell volume: 2738.9 ± 1.6 ų
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No