Information card for entry 1558921

Structure parameters

• Common name: fac-[Ir(tacn)Cl3] (tacn = 1,4,7-triazacyclononane)
• Formula: C6 H15 Cl3 Ir N3
• Calculated formula: C6 Cl3 Ir N3
• SMILES: [Ir]12(Cl)(Cl)(Cl)[NH]3CC[NH]1CC[NH]2CC3
• Title of publication: The Preparation and Crystal Structure of fac-[Ir(tacn)Cl3] (tacn = 1,4,7-triazacyclononane) and the Preparation of Cs[Ir(H2O)6](SO4)2.6H2O
• Authors of publication: Gajhede, Michael; Simonsen, Kim; Skov, Lars Kobberoe
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1993
• Journal volume: 47
• Pages of publication: 271 - 274
• a: 12.0487 ± 0.0015 Å
• b: 7.969 ± 0.002 Å
• c: 10.9735 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1053.6 ± 0.3 ų
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.031
• Goodness-of-fit parameter for all reflections included in the refinement: 2.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No