Information card for entry 7042174

Structure parameters

• Formula: C60 H79 Cl6 N4 P Ru
• Calculated formula: C60 H79 Cl6 N4 P Ru
• 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: 12.5108 ± 0.0003 Å
• b: 14.588 ± 0.0004 Å
• c: 15.8611 ± 0.0004 Å
• α: 81.376 ± 0.002°
• β: 82.25 ± 0.002°
• γ: 86.811 ± 0.002°
• Cell volume: 2834.05 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No