Information card for entry 4073619

Structure parameters

• Formula: C19 H30 Cl F6 Ir N3 P
• Calculated formula: C19 H30 Cl F6 Ir N3 P
• SMILES: [Ir]12345(Cl)(=C6N(CCCC)C=CN6C(C)=[NH]5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 14.044 ± 0.0005 Å
• b: 12.737 ± 0.0004 Å
• c: 30.7384 ± 0.001 Å
• α: 90°
• β: 100.953 ± 0.002°
• γ: 90°
• Cell volume: 5398.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0965
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No