Information card for entry 7204344

Structure parameters

• Chemical name: 1,4-bis-N'-{(R)-N-(a-methylbenzyl)acetamide}-1,4,7,10- tetraazacycldodecane diaqua samarium(III) tris(trifrluoromethylsulfonate)
• Formula: C31 H46 F9 N6 O13 S3 Sm
• Calculated formula: C31 H46 F9 N6 O13 S3 Sm
• SMILES: [Sm]12345([O]=C(N[C@H](C)c6ccccc6)C[N]62CC[N]3(CC[NH]4CC[NH]5CC6)CC(=[O]1)N[C@H](C)c1ccccc1)([OH2])(OS(=O)(=O)C(F)(F)F)[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, characterisation and application of lanthanide cyclen complexes in organic synthesis
• Authors of publication: Batsanov, Andrei S.; Bruce, James I.; Ganesh, Thota; Low, Paul J.; Kataky, Ritu; Puschmann, Horst; Steel, Patrick G.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 932
• a: 10.143 ± 0.001 Å
• b: 13.171 ± 0.002 Å
• c: 33.28 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4446 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No