Information card for entry 1558396

Structure parameters

• Common name: [Ir(tacn)2]Cl3.1/2HCl.4H2O (tacn = 1,4,7-Triazacyclononane)
• Formula: C12 H38.5 Cl3.5 Ir N6 O4
• Calculated formula: C12 H30 Cl3.5 Ir N6 O4
• Title of publication: Preparation, Isolation and Characterization of fac-[Ir(tacn)(H2O)3](CF3SO3)3, fac-[Ir(tacn)(CF3SO3)3] and [Ir(tacn)2]Cl3.1/2HCl.4H2O. Crystal Structure of [Ir(tacn)2]Cl3.1/2HCl.4H2O (tacn = 1,4,7-Triazacyclononane)
• Authors of publication: Flensburg, Claus; Simonsen, Kim; Skov, Lars Kobberoe
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 209 - 214
• a: 8.043 ± 0.002 Å
• b: 8.043 ± 0.002 Å
• c: 31.821 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1782.7 ± 0.8 ų
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 6
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No