Information card for entry 7004902

Structure parameters

• Formula: C36 H88 N8 Na O31.5 P2
• Calculated formula: C36 H65 N8 Na O29.5 P2
• SMILES: [Na]1234([O]=C(CN5CC[NH+](CCN(CC[NH+](CC5)CC(=O)O1)CC(=[O]2)O)CP(=O)([O-])CCC(=O)O)O)[O]=C(CN1CC[NH+](CCN(CC[NH+](CC1)CC(O3)=O)CC(=[O]4)O)CP(=O)([O-])CCC(=O)[O-])O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Thermodynamic study of lanthanide(III) complexes with bifunctional monophosphinic acid analogues of H4dota and comparative kinetic study of yttrium(III) complexes.
• Authors of publication: Försterová, Michaela; Svobodová, Ivona; Lubal, Premysl; Táborský, Petr; Kotek, Jan; Hermann, Petr; Lukes, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 5
• Pages of publication: 535 - 549
• a: 29.7688 ± 0.0003 Å
• b: 16.5518 ± 0.0002 Å
• c: 25.3298 ± 0.0003 Å
• α: 90°
• β: 106.502 ± 0.0008°
• γ: 90°
• Cell volume: 11966.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2672
• Weighted residual factors for all reflections included in the refinement: 0.2806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No