Information card for entry 7704062

Structure parameters

• Formula: C22 H43 I N2 O4
• Calculated formula: C22 H43 I N2 O4
• 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: 7.9117 ± 0.0004 Å
• b: 15.8043 ± 0.0007 Å
• c: 21.3583 ± 0.001 Å
• α: 74.469 ± 0.001°
• β: 80.475 ± 0.002°
• γ: 88.799 ± 0.002°
• Cell volume: 2536.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No