Information card for entry 7201036

Structure parameters

• Common name: Pentasodium tris(2,2?-oxydiacetato)-erbium(iii) bis(tetrafluoroborate) hexahydrate
• Chemical name: Pentasodium tris(2,2?-oxydiacetato)-erbium(III) bis(tetrafluoroborate) hexahydrate
• Formula: C12 H24 B2 Er F8 Na5 O21
• Calculated formula: C12 H12 B2 Er F8 Na5 O21
• SMILES: [B](F)(F)(F)[F-].C1(=O)C[O]2[Er]3456(O1)([O](CC(=O)O3)CC(=O)O6)([O](CC(O4)=O)CC(=O)O5)OC(=O)C2.O.[Na+].[Na+].[Na+].O.O.[B](F)(F)(F)[F-].O.[Na+].O.[Na+].O
• Title of publication: Total spontaneous resolution of nine-coordinate complexes
• Authors of publication: Lennartson, Anders; Håkansson, Mikael
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1979
• a: 9.6578 ± 0.0015 Å
• b: 9.6578 ± 0.0015 Å
• c: 27.923 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2255.5 ± 0.6 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 7
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0163
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.428
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No