Information card for entry 1558997

Structure parameters

• Common name: (H3 tacn) trans-[Ir(H2O)4Cl2](SO4)2 (tacn = 1,4,7-triazacyclononane)
• Formula: C6 H26 Cl2 Ir N3 O12 S2
• Calculated formula: C6 H26 Cl2 Ir N3 O12 S2
• SMILES: S(=O)(=O)([O-])[O-].C1C[NH2+]CC[NH2+]CC[NH2+]1.Cl[Ir]([OH2])([OH2])(Cl)([OH2])[OH2].S(=O)(=O)([O-])[O-]
• Title of publication: Crystal Structure of the Double Salt (H3 tacn) trans-[Ir(H2O)4Cl2](SO4)2 (tacn = 1,4,7-triazacyclononane)
• Authors of publication: Flensburg, Claus; Simonsen, Kim; Skov, Lars Kobberoe
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1993
• Journal volume: 47
• Pages of publication: 862 - 866
• a: 11.8667 ± 0.0014 Å
• b: 8.1145 ± 0.0011 Å
• c: 19.319 ± 0.003 Å
• α: 90°
• β: 92.812 ± 0.011°
• γ: 90°
• Cell volume: 1858 ± 0.4 ų
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No