Information card for entry 1504052

Structure parameters

• Formula: C17 H28 Cl Ir N2
• Calculated formula: C17 H28 Cl Ir N2
• SMILES: [Ir]123(Cl)([CH]4=[CH]1CC[CH]2=[CH]3CC4)=C(N1CCCC1)N1CCCC1
• Title of publication: A new route to acyclic diaminocarbenes via lithium-halogen exchange.
• Authors of publication: Snead, David R.; Ghiviriga, Ion; Abboud, Khalil A.; Hong, Sukwon
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3274 - 3277
• a: 9.8235 ± 0.0009 Å
• b: 14.9332 ± 0.0014 Å
• c: 23.221 ± 0.002 Å
• α: 90°
• β: 91.616 ± 0.002°
• γ: 90°
• Cell volume: 3405.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No