Information card for entry 7703270

Structure parameters

• Formula: C30 H56 Ce Cl0.5 N5.5 O14.5 P
• Calculated formula: C30 H56 Ce Cl0.5 N5.5 O14.5 P
• 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: 11.7568 ± 0.0008 Å
• b: 12.4231 ± 0.0009 Å
• c: 14.5497 ± 0.001 Å
• α: 68.256 ± 0.002°
• β: 79.612 ± 0.002°
• γ: 78.9 ± 0.002°
• Cell volume: 1923 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0301
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No