Information card for entry 7703278

Structure parameters

• Formula: C30 H52 N6 O12 P Sc
• Calculated formula: C30 H52 N6 O12 P Sc
• 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: 24.0303 ± 0.0016 Å
• b: 10.3449 ± 0.0006 Å
• c: 15.143 ± 0.0011 Å
• α: 90°
• β: 107.497 ± 0.003°
• γ: 90°
• Cell volume: 3590.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1028
• 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: No
• Has Fobs: No