Information card for entry 1518450

Structure parameters

• Formula: C28 H46 N4 O19 Tm
• Calculated formula: C28 H46 N4 O19 Tm
• SMILES: [Tm]1234567(OC(=O)[C@H]([N]84CC[N]5(CC[N]6(CC[N]7(CC8)[C@@H](C(=O)O3)CCC(=O)O)[C@@H](C(=O)O2)CCC(=O)O)[C@@H](C(=O)O1)CCC(=O)O)CCC(=O)O)[OH2].O.O.[Tm]1234567(OC(=O)[C@@H]([N]84CC[N]5(CC[N]6(CC[N]7(CC8)[C@H](C(=O)O3)CCC(=O)O)[C@H](C(=O)O2)CCC(=O)O)[C@H](C(=O)O1)CCC(=O)O)CCC(=O)O)[OH2].O.O
• Title of publication: Critical analysis of the limitations of Bleaney's theory of magnetic anisotropy in paramagnetic lanthanide coordination complexes
• Authors of publication: Funk, Alexander M.; Finney, Katie-Louise N. A.; Harvey, Peter; Kenwright, Alan M.; Neil, Emily R.; Rogers, Nicola J.; Kanthi Senanayake, P.; Parker, David
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1655
• a: 23.1686 ± 0.0013 Å
• b: 9.677 ± 0.0006 Å
• c: 16.8001 ± 0.001 Å
• α: 90°
• β: 118.272 ± 0.0016°
• γ: 90°
• Cell volume: 3317.3 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No