Information card for entry 4079709

Structure parameters

• Formula: C25 H27 Cl0.878 I0.122 Ir N3
• Calculated formula: C25 H27 Cl0.8776 I0.1224 Ir N3
• Title of publication: Regioselective Electrophilic C‒H Bond Activation in Triazolylidene Metal Complexes Containing a N-Bound Phenyl Substituent
• Authors of publication: Donnelly, Kate F.; Lalrempuia, Ralte; Müller-Bunz, Helge; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8414
• a: 14.2329 ± 0.0002 Å
• b: 11.8731 ± 0.0001 Å
• c: 13.7233 ± 0.0002 Å
• α: 90°
• β: 93.932 ± 0.001°
• γ: 90°
• Cell volume: 2313.62 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No