Information card for entry 1504053

Structure parameters

• Formula: C13 H22 Cl Ir N2
• Calculated formula: C13 H22 Cl Ir N2
• SMILES: [Ir]123(Cl)([CH]4=[CH]1CC[CH]2=[CH]3CC4)=C1N(CCN1C)C
• 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: 7.277 ± 0.0015 Å
• b: 12.449 ± 0.003 Å
• c: 15.738 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1425.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No