Information card for entry 2214543

Structure parameters

• Chemical name: Bis(μ-diethyldithiocarbamato)bis[(η^5^- pentamethylcyclopentadienyl)iridium(III)] bis(perchlorate)
• Formula: C30 H50 Cl2 Ir2 N2 O8 S4
• Calculated formula: C30 H50 Cl2 Ir2 N2 O8 S4
• SMILES: [Ir]123456([S]7[Ir]89%10%11([S]=C7N(CC)CC)([S]1C(=[S]2)N(CC)CC)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Bis(μ-diethyldithiocarbamato)bis[(η^5^-pentamethylcyclopentadienyl)iridium(III)] bis(perchlorate)
• Authors of publication: Michael Scharwitz; Iris M. Oppel; William S. Sheldrick
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2065 - m2066
• a: 20.2386 ± 0.0005 Å
• b: 15.1259 ± 0.0006 Å
• c: 25.6234 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7844 ± 0.5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 7
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes