Information card for entry 7012364

Structure parameters

• Chemical name: di(mu-hydroxo)bis((O,O'-nitrato)triaquascandium(III)) dinitrate (1,4,7,10-tetraoxacyclododecane)
• Formula: C8 H30 N4 O24 Sc2
• Calculated formula: C8 H30 N4 O24 Sc2
• SMILES: C1OCCOCCOCCOC1.N(=O)(=O)[O-].O1[Sc]2([O]=N1=O)([OH2])([OH2])([OH2])[OH][Sc]1(ON(=[O]1)=O)([OH2])([OH2])([OH2])[OH]2.N(=O)(=O)[O-]
• 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: 7.5712 ± 0.0015 Å
• b: 9.235 ± 0.0015 Å
• c: 9.862 ± 0.003 Å
• α: 85.497 ± 0.007°
• β: 84.869 ± 0.008°
• γ: 69.545 ± 0.015°
• Cell volume: 642.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No