Information card for entry 4074576

Structure parameters

• Formula: C23 H28 Cl Ir N2
• Calculated formula: C23 H28 Cl Ir N2
• SMILES: [Ir]12345(Cl)(n6cccc6C=[N]1c1cc(cc(c1)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: N−H versus C−H Activation of a Pyrrole Imine at {Cp*Ir}: A Computational and Experimental Study
• Authors of publication: Davies, David L.; Donald, Steven M. A.; Al-Duaij, Omar; Fawcett, John; Little, Craig; Macgregor, Stuart A.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 5976
• a: 16.48 ± 0.008 Å
• b: 8.143 ± 0.004 Å
• c: 16.836 ± 0.008 Å
• α: 90°
• β: 111.954 ± 0.007°
• γ: 90°
• Cell volume: 2095.5 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No