Information card for entry 7715533

Structure parameters

• Formula: C39 H66 Br Co2 F18 N6 Na3 O15 P6
• Calculated formula: C39 H66 Br Co2 F18 N6 Na3 O15 P6
• Title of publication: Transition metal complexes of the (2,2,2-trifluoroethyl)phosphinate NOTA analogue as potential contrast agents for ¹⁹F magnetic resonance imaging.
• Authors of publication: Koucký, Filip; Dobrovolná, Tereza; Kotek, Jan; Císařová, Ivana; Havlíčková, Jana; Liška, Alan; Kubíček, Vojtěch; Hermann, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9267 - 9285
• a: 13.7602 ± 0.0006 Å
• b: 14.0687 ± 0.0006 Å
• c: 32.8775 ± 0.0013 Å
• α: 90°
• β: 93.802 ± 0.002°
• γ: 90°
• Cell volume: 6350.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• 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: 0.102
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2563
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No