Information card for entry 4074577

Structure parameters

• Formula: C24 H30 Cl Ir N2
• Calculated formula: C24 H30 Cl Ir N2
• SMILES: [Ir]12345(Cl)([N](=Cc6n(ccc16)C)c1cc(cc(c1)C)C)[c]1([c]5([c]4([c]3([c]21C)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: 37.618 ± 0.004 Å
• b: 8.1812 ± 0.0009 Å
• c: 15.3211 ± 0.0017 Å
• α: 90°
• β: 112.402 ± 0.002°
• γ: 90°
• Cell volume: 4359.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No