Information card for entry 7012362

Structure parameters

• Chemical name: dichloro(1,4,7,10,13,16-hexaoxacyclooctadecane)scandium(III) tetrachloroiron(III)
• Formula: C12 H24 Cl6 Fe O6 Sc
• Calculated formula: C12 H24 Cl6 Fe O6 Sc
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].[Sc]1234(Cl)(Cl)[O]5CC[O]1CC[O]2CCOCC[O]3CC[O]4CC5
• Title of publication: Primary and secondary coordination of crown ethers to scandium(iii). Synthesis, properties and structures of the reaction products of ScCl3(thf)3, ScCl3·6H2O and Sc(NO3)3·5H2O with crown ethers
• Authors of publication: Brown, Michael D.; Levason, William; Murray, David C.; Popham, Michael C.; Reid, Gillian; Webster, Michael
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 857
• a: 19.2026 ± 0.0015 Å
• b: 11.2156 ± 0.001 Å
• c: 21.099 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4544.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No