Information card for entry 7012365

Structure parameters

• Chemical name: chloro-methylcyanide-(1,4,7,10,13-pentaoxacyclopentadecane)scandium(III) bis(hexachloroantimony(V)) methylcyanide solvate
• Formula: C14 H26 Cl13 N2 O5 Sb2 Sc
• Calculated formula: C14 H20 Cl13 N2 O5 Sb2 Sc
• SMILES: [Sb](Cl)(Cl)([Cl-])(Cl)(Cl)Cl.[Sb](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-].[Sc]1234(Cl)([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)[N]#CC.N#CC
• 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: 21.209 ± 0.002 Å
• b: 13.4224 ± 0.001 Å
• c: 24.8 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7060 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No