Information card for entry 7055644

Structure parameters

• Formula: C18 H33 Cl6 N6 Sc
• Calculated formula: C18 H33 Cl6 N6 Sc
• SMILES: c1n(cc[n+]1C)CC.c1n(cc[n+]1C)CC.c1n(cc[n+]1C)CC.Cl[Sc](Cl)(Cl)([Cl-])([Cl-])[Cl-]
• Title of publication: Hexahalometallate salts of trivalent scandium, yttrium and lanthanum: cation‒anion association in the solid state and in solution
• Authors of publication: Champion, Martin J. D.; Levason, William; Pugh, David; Reid, Gillian
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 7181
• a: 19.4113 ± 0.0017 Å
• b: 13.0587 ± 0.0012 Å
• c: 11.0459 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2800 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No