Information card for entry 4073618

Structure parameters

• Formula: C17 H27 Cl2 Ir N2
• Calculated formula: C17 H27 Cl2 Ir N2
• SMILES: [Ir]1234(Cl)(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)=C1NC=CN1CCCC
• Title of publication: Ir(III)-Induced C-Bound to N-Bound Tautomerization of a N-Heterocyclic Carbene
• Authors of publication: Wang, Xinjiao; Chen, Hongyu; Li, Xingwei
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4684
• a: 7.306 ± 0.0002 Å
• b: 8.2593 ± 0.0003 Å
• c: 16.8867 ± 0.0005 Å
• α: 91.379 ± 0.001°
• β: 102.107 ± 0.001°
• γ: 102.64 ± 0.001°
• Cell volume: 969.56 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections included in the refinement: 0.0393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No