Information card for entry 7109590

Structure parameters

• Formula: C11 H16 Cl Ir N2 O2
• Calculated formula: C11 H16 Cl Ir N2 O2
• Title of publication: Ligand effects of NHC-iridium catalysts for signal amplification by reversible exchange (SABRE)
• Authors of publication: Bram J. A. van Weerdenburg; Stefan Gloggler; Nan Eshuis; A. H. J. (Ton) Engwerda; Jan M. M. Smits; Rene de Gelder; Stephan Appelt; Sybren S. Wymenga; Marco Tessari; Martin C. Feiters; Bernhard Blumich; Floris P. J. T. Rutjes
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7388
• a: 13.3567 ± 0.0015 Å
• b: 13.2668 ± 0.0005 Å
• c: 16.9665 ± 0.0008 Å
• α: 90°
• β: 104.554 ± 0.008°
• γ: 90°
• Cell volume: 2910 ± 0.4 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for all reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No