Information card for entry 7004903

Structure parameters

• Formula: C36 H87 Cl N8 Na O30.5 P2
• Calculated formula: C36 H72 Cl N8 Na O27 P2
• SMILES: [Na]1234([O]=C(CN5CC[NH+](CCN(CC[NH+](CC5)CC(O1)=O)CC(=[O]2)O)CP(=O)([O-])CCC(=O)O)O)[O]=C(CN1CC[NH+](CCN(CC[NH+](CC1)CC(=O)O3)CC(=[O]4)O)CP(=O)([O-])CCC(=O)O)O.[Cl-].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: 11.9291 ± 0.0004 Å
• b: 16.0112 ± 0.0004 Å
• c: 17.234 ± 0.0006 Å
• α: 96.1631 ± 0.0019°
• β: 91.9137 ± 0.0013°
• γ: 108.627 ± 0.0018°
• Cell volume: 3093.22 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No