Information card for entry 4083632

Structure parameters

• Formula: C40 H55 Cl Ir N5
• Calculated formula: C40 H55 Cl Ir N5
• SMILES: [Ir]123(Cl)(=C4N(N=CN4[C@@H]([C@@H](C)CC)Cc4nc(nc(c4)CCCC)c4ccccc4)C45CC6CC(C4)CC(C5)C6)[CH]4CC[CH]1=[CH]2CC[CH]3=4
• Title of publication: New Optically ActiveN-Heterocyclic Carbene Complexes for Hydrogenation: A Tale with an Atropisomeric Twist
• Authors of publication: Chen, Dianjun; Banphavichit, Vorawit; Reibenspies, Joe; Burgess, Kevin
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 855
• a: 13.942 ± 0.009 Å
• b: 14.236 ± 0.009 Å
• c: 18.453 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3663 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No