Information card for entry 7111243

Structure parameters

• Formula: C21 H28 F9 N2 O16 S3 Sc
• Calculated formula: C21 H28 F9 N2 O16 S3 Sc
• SMILES: FC(F)(F)S(=O)(=O)O[Sc]1([O]=N(=N(=[O]1)c1ccccc1OC)c1ccccc1OC)([OH2])([OH2])(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.O(CC)CC
• Title of publication: A novel scandium ortho-methoxynitrosobenzene-dimer complex: mechanistic implications for the nitroso-Diels???Alder reaction
• Authors of publication: Lightfoot, Andrew P.; Pritchard, Robin G.; Wan, Hayley; Warren, John E.; Whiting, Andrew
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 2072
• a: 11.0478 Å
• b: 11.354 Å
• c: 14.7044 Å
• α: 89.312 ± 0.001°
• β: 80.706 ± 0.001°
• γ: 83.18°
• Cell volume: 1807.33 ± 0.005 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No