Information card for entry 7012361

Structure parameters

• Chemical name: trichlorotriaquascandium(III)(1,4,7,10,13,16-hexaoxacyclooctadecane)
• Formula: C12 H30 Cl3 O9 Sc
• Calculated formula: C12 H30 Cl3 O9 Sc
• SMILES: C1COCCOCCOCCOCCOCCO1.[OH2][Sc]([OH2])(Cl)(Cl)([OH2])Cl
• 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: 10.721 ± 0.001 Å
• b: 14.8569 ± 0.0015 Å
• c: 13.2776 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2114.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No