Information card for entry 2108191

Structure parameters

• Common name: 'N-Butylammonium tetrachlorobis(dimethyl sulfoxide)iridate(III) hemihydrate'
• Chemical name: 'N-Butylammonium tetrachlorobis(dimethyl sulfoxide)iridate(III) hemihydrate'
• Formula: C8 H25 Cl4 Ir N O2.5 S2
• Calculated formula: C8 H25 Cl4 Ir N O2.5 S2
• SMILES: C[S](C)(=O)[Ir](Cl)(Cl)([S](C)(C)=O)(Cl)Cl.C(CCC)[NH3+].O
• Title of publication: Conformational and structural diversity of iridium dimethyl sulfoxide complexes
• Authors of publication: Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 1032 - 1042
• a: 19.821 ± 0.0004 Å
• b: 10.083 ± 0.0002 Å
• c: 19.572 ± 0.0005 Å
• α: 90°
• β: 108.657 ± 0.002°
• γ: 90°
• Cell volume: 3706.01 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes