Information card for entry 7703276

Structure parameters

• Formula: C60 H104 N10 Na2 O28 P2 Yb2
• Calculated formula: C60 H80 N10 Na2 O28 P2 Yb2
• SMILES: [Yb]1234567[N]8(CC[N]1(CC[N]2(CC[N]3(CC8)CC(=O)O7)CC(=O)O6)CC(=[O][Na]1([OH2])([OH2])[OH2][Na]([OH2]1)([O]=C1C[N]23[Yb]6789%10([N](CC2)(CC[N]7(CC[N]6(CC3)CC(=O)O9)CC(=O)O%10)CP(=O)(O8)CN(Cc2ccccc2)Cc2ccccc2)O1)([OH2])[OH2])O5)CP(=O)(O4)CN(Cc1ccccc1)Cc1ccccc1.O.O.O.O.O.O
• Title of publication: The solid-state structures and ligand cavity evaluation of lanthanide(iii) complexes of a DOTA analogue with a (dibenzylamino)methylphosphinate pendant arm.
• Authors of publication: Urbanovský, Peter; Kotek, Jan; Císařová, Ivana; Hermann, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 1555 - 1569
• a: 49.3984 ± 0.0012 Å
• b: 10.1801 ± 0.0002 Å
• c: 15.3464 ± 0.0004 Å
• α: 90°
• β: 102.544 ± 0.002°
• γ: 90°
• Cell volume: 7533.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1039
• 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: Yes
• Has Fobs: No