Information card for entry 7012363

Structure parameters

• Chemical name: tris(O,O'-nitrato)diaquascandium(III)bis(1,4,7,10-tetraoxacyclododecane)
• Formula: C16 H36 N3 O19 Sc
• Calculated formula: C16 H36 N3 O19 Sc
• SMILES: C1COCCOCCOCCO1.N1(=O)=[O][Sc]23(O1)(ON(=[O]2)=O)(ON(=O)=[O]3)([OH2])[OH2].C1COCCOCCOCCO1
• 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: 11.6362 ± 0.0015 Å
• b: 13.432 ± 0.003 Å
• c: 8.7311 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1364.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No