Information card for entry 7703271

Structure parameters

• Formula: C30 H52 Er N6 O12 P
• Calculated formula: C30 H52 Er N6 O12 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: 24.3204 ± 0.0004 Å
• b: 10.4214 ± 0.0001 Å
• c: 15.191 ± 0.0002 Å
• α: 90°
• β: 107.602 ± 0.001°
• γ: 90°
• Cell volume: 3669.93 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No