Information card for entry 4103416

Structure parameters

• Formula: C10.5 H26 I2 Ir N3 O0.5
• Calculated formula: C10.5 H25.5 I2 Ir N3 O0.5
• SMILES: [Ir]1234([NH3])([NH3])([NH3])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[I-].[I-].OC
• Title of publication: Multialkylation of Aqueous Ammonia with Alcohols Catalyzed by Water-Soluble Cp*Ir-Ammine Complexes
• Authors of publication: Ryoko Kawahara; Ken-ichi Fujita; Ryohei Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15108 - 15111
• a: 17.0288 ± 0.0004 Å
• b: 10.595 ± 0.0002 Å
• c: 20.455 ± 0.0004 Å
• α: 90°
• β: 91.0273 ± 0.0008°
• γ: 90°
• Cell volume: 3689.9 ± 0.13 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.0318
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No