Information card for entry 7704061

Structure parameters

• Formula: C24 H45 I N3 O4.5
• Calculated formula: C24 H45 I N3 O4.5
• Title of publication: Identification of key functionalization species in the Cp*Ir(III)-catalyzed-<i>ortho</i> halogenation of benzamides.
• Authors of publication: Guzmán Santiago, Alexis J; Brown, Caleb A.; Sommer, Roger D.; Ison, Elon A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16166 - 16174
• a: 20.5298 ± 0.0008 Å
• b: 15.796 ± 0.0006 Å
• c: 16.5926 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5380.8 ± 0.4 ų
• Cell temperature: 100.04 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No