Information card for entry 7042176

Structure parameters

• Formula: C33.75 H32.5 Cl2.5 D1.5 Ir N4 O4.25
• Calculated formula: C33.75 H32 Cl2.5 D1.5 Ir N4 O4.25
• Title of publication: New, potentially chelating NHC ligands; synthesis, complexation studies, and preliminary catalytic evaluation.
• Authors of publication: Ou, Arnold; Wu, Linglin; Salvador, Alvaro; Sipos, Gellert; Zhao, Guangzhen; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3631 - 3641
• a: 9.8111 ± 0.0003 Å
• b: 11.5132 ± 0.0003 Å
• c: 15.6027 ± 0.0003 Å
• α: 74.248 ± 0.002°
• β: 88.409 ± 0.002°
• γ: 80.65 ± 0.002°
• Cell volume: 1673.47 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No