Information card for entry 4063610

Structure parameters

• Formula: C14 H19 I2 Ir N2
• Calculated formula: C14 H19 I2 Ir N2
• SMILES: [Ir]12345(I)(=C6N(C=CN6[C@@H](C(C)C)C[c]61[cH]2[cH]3[cH]4[cH]56)C)I
• Title of publication: Enantiomerically Pure Cyclopentadienyl- and Indenyl-Functionalized N-Heterocyclic Carbene Complexes of Iridium and Rhodium
• Authors of publication: da Costa, André P.; Lopes, Rita; Cardoso, João M. S.; Mata, Jose A.; Peris, Eduardo; Royo, Beatriz
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4437
• a: 9.0445 ± 0.0006 Å
• b: 12.7406 ± 0.0009 Å
• c: 17.8947 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2062 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No