Information card for entry 7160229

Structure parameters

• Formula: C8 H11 N O6 P2
• Calculated formula: C8 H11 N O6 P2
• Title of publication: Cross-bridged cyclam derivatives with bis(phosphinate) and phosphinate-phosphonate pendant arms (cb-BPC) as chelators for copper radioisotopes.
• Authors of publication: Urbanovský, Peter; David, Tomáš; Hlinová, Veronika; Kubíček, Vojtěch; Pietzsch, Hans-Jürgen; Hermann, Petr
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 3
• Pages of publication: 699 - 720
• a: 13.3534 ± 0.0004 Å
• b: 8.1042 ± 0.0002 Å
• c: 10.3592 ± 0.0002 Å
• α: 90°
• β: 91.772 ± 0.001°
• γ: 90°
• Cell volume: 1120.52 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No