Information card for entry 4082828

Structure parameters

• Formula: C27 H29 Cl Ir N2 O2
• Calculated formula: C27 H29 Cl Ir N2 O2
• Title of publication: Chelated Assisted Metal-Mediated N‒H Bond Activation of β-Lactams: Preparation of Irida-, Rhoda-, Osma-, and Ruthenatrinems
• Authors of publication: Casarrubios, Luis; Esteruelas, Miguel A.; Larramona, Carmen; Muntaner, Jaime G.; Oliván, Montserrat; Oñate, Enrique; Sierra, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1820
• a: 10.853 ± 0.002 Å
• b: 10.896 ± 0.002 Å
• c: 12.009 ± 0.003 Å
• α: 98.514 ± 0.004°
• β: 108.068 ± 0.003°
• γ: 105.722 ± 0.004°
• Cell volume: 1257.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No