Information card for entry 7048200

Structure parameters

• Formula: C38 H57.7 Br2 N4 O2.84
• Calculated formula: C38 H57.686 Br2 N4 O2.843
• Title of publication: Metalation behavior of a bis-saturated NHC ligand with a flexible m-xylyl linker.
• Authors of publication: Quezada-Miriel, Magdalena; Ochoa-Sanfelice, J Rubén; Mendoza-Tellez, Sebastian; Martinez-Otero, Diego; Asay, Matthew
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 48
• Pages of publication: 17382 - 17391
• a: 9.2559 ± 0.0002 Å
• b: 10.853 ± 0.0002 Å
• c: 20.0395 ± 0.0005 Å
• α: 98.4942 ± 0.0011°
• β: 90.4235 ± 0.001°
• γ: 101.457 ± 0.0009°
• Cell volume: 1949.9 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0429
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No