Information card for entry 7029236

Structure parameters

• Formula: C74 H114 N12 O6 S4 Sc2
• Calculated formula: C74 H114 N12 O6 S4 Sc2
• Title of publication: Activation of carbon dioxide and carbon disulfide by a scandium N-heterocyclic carbene complex.
• Authors of publication: Arnold, Polly L.; Marr, Isobel A.; Zlatogorsky, Sergey; Bellabarba, Ronan; Tooze, Robert P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 34 - 37
• a: 24.272 ± 0.005 Å
• b: 15.167 ± 0.005 Å
• c: 24.651 ± 0.005 Å
• α: 90 ± 0.005°
• β: 107.109 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 8673 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1573
• Residual factor for significantly intense reflections: 0.1314
• Weighted residual factors for significantly intense reflections: 0.3421
• Weighted residual factors for all reflections included in the refinement: 0.3747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.483
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No